Relevant bibliographies by topics / In-silico DOE

Academic literature on the topic 'In-silico DOE'

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Published: 10 December 2022
Last updated: 28 January 2023

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Journal articles on the topic "In-silico DOE"

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Chaudhary, Hammad Tufail, and Shahida Hasnain. "IN-SILICO ANALYSIS." Professional Medical Journal 23, no. 02 (October 10, 2016): 217–22. http://dx.doi.org/10.29309/tpmj/2016.23.02.1074.

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ntroduction: Different pathogen reducing technologies are being implementedwhich includes S-303. CD-61 is important receptor for clotting. Pathogen reducing agents arebeing studied extensively to probe its effects. Objective: We conducted this study to reviewthe docking of S-303 at CD-61, to look into the effect of S-303 on function of platelets. StudyDesign: This was an observational study. Setting: In-silico study. Period: March 2015 toAugust 2015. Method: The study was carried out in-silico. PDB (Protein data bank) code ofTirofiban bound to CD-61 was 2vdm. CD-61 was docked with Tirofiban using online dockingtools i.e. Patchdock and Firedock. Then, S-303 and CD-61 were also docked. Best dockingposes to active sites of 2vdm were found. Interactions of ligands and CD-61 were obtained.Then comparison of Hydrogen Bonds, Hydrogen Bond Lengths, Hydrophobic bonds of 2vdmmolecule and best poses of docking results were done. Patchdock and Firdock results of bestposes were also analyzed using SPSS-16. Results: The Hydrogen bonds and Hydrogen bondlength and hydrophobic bonds of docking results were compared to 2vdm. 2 best poses wereobtained for docking of tirofiban to CD-61. No docking to active site was observed in Patchdockand firedock for S-303to CD-61. Conclusion: S-303 did not bind to the active site of CD-61. Wecan assume that S-303 doe
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Prajapat, Rajneesh, Suman Jain, Manish K. Vaishnav, and Sonal Sogani. "In Silico Characterization of Surface Glycoprotein [QHD43416] of Severe Acute Respiratory Syndrome-Coronavirus 2." Chinese Journal of Medical Research 3, no. 2 (June 25, 2020): 32–36. http://dx.doi.org/10.37515/cjmr.091x.3201.

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The novel coronavirus (SARS-CoV-2) reported from Wuhan, China, that spread rapidly and cause severe acute respiratory syndrome. The disease associated with infection of SARS-CoV-2 that is referred as COVID-19 (Coronavirus Disease 2019). In the present study, the surface glycoprotein [QHD43416] of SARS-CoV-2 was characterized for structure analysis and validation to provide information about its three-dimensional structure by using in silico tools and techniques. The surface glycoprotein [QHD43416] sequence of SARS-CoV-2 was retrieved from NCBI and its PDB file was designed by using phyre2 server. The RAMPAGE and UCLA-DOE (Verify 3D) was used for analysis and validation of structure model of protein. The model quality estimation based on the ProSA. Alignment of surface glycoprotein [QHD43416], revealed homology (72% identity) with spike protein of bat coronavirus [BM48-31/BGR/2008]. The model corresponding to probability conformation with 90.5% residue of core section, 9.1 % of allowed section and 0.4 % residue of outer section in φ-ψ plot, that specifies accuracy of prediction model. The Verify 3D results shows that 59.53% residues have average 3D-1D score >= 0.2 this determines compatibility of 3D model with its amino acid sequence (1D). ProSA Z-score -11.19 represents the good quality of the model. The structure and function of coronavirus surface glycoprotein could be predicted by in silico modeling studies. The protein model will be further used for designing of vaccine / drug development against coronavirus infection.
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Bayer, Benjamin, Roger Dalmau Diaz, Michael Melcher, Gerald Striedner, and Mark Duerkop. "Digital Twin Application for Model-Based DoE to Rapidly Identify Ideal Process Conditions for Space-Time Yield Optimization." Processes 9, no. 7 (June 25, 2021): 1109. http://dx.doi.org/10.3390/pr9071109.

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The fast exploration of a design space and identification of the best process conditions facilitating the highest space-time yield are of great interest for manufacturers. To obtain this information, depending on the design space, a large number of practical experiments must be performed, analyzed, and evaluated. To reduce this experimental effort and increase the process understanding, we evaluated a model-based design of experiments to rapidly identify the optimum process conditions in a design space maximizing space-time yield. From a small initial dataset, hybrid models were implemented and used as digital bioprocess twins, thus obtaining the recommended optimal experiment. In cases where these optimum conditions were not covered by existing data, the experiment was carried out and added to the initial data set, re-training the hybrid model. The procedure was repeated until the model gained certainty about the best process conditions, i.e., no new recommendations. To evaluate this workflow, we utilized different initial data sets and assessed their respective performances. The fastest approach for optimizing the space-time yield in a three-dimensional design space was found with five initial experiments. The digital twin gained certainty after four recommendations, leading to a significantly reduced experimental effort compared to other state-of-the-art approaches. This highlights the benefits of in silico design space exploration for accelerating knowledge-based bioprocess development, and reducing the number of hands-on experiments, time, energy, and raw materials.
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Oberleitner, Thomas, Thomas Zahel, Barbara Pretzner, and Christoph Herwig. "Holistic Design of Experiments Using an Integrated Process Model." Bioengineering 9, no. 11 (November 3, 2022): 643. http://dx.doi.org/10.3390/bioengineering9110643.

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Statistical experimental designs such as factorial, optimal, or definitive screening designs represent the state of the art in biopharmaceutical process characterization. However, such methods alone do not leverage the fact that processes operate as a mutual interplay of multiple steps. Instead, they aim to investigate only one process step at a time. Here, we want to develop a new experimental design method that seeks to gain information about final product quality, placing the right type of run at the right unit operation. This is done by minimizing the simulated out-of-specification rate of an integrated process model comprised of a chain of regression models that map process parameters to critical quality attributes for each unit operation. Unit operation models are connected by passing their response to the next unit operation model as a load parameter, as is done in real-world manufacturing processes. The proposed holistic DoE (hDoE) method is benchmarked against standard process characterization approaches in a set of in silico simulation studies where data are generated by different ground truth processes to illustrate the validity over a range of scenarios. Results show that the hDoE approach leads to a >50% decrease in experiments, even for simple cases, and, at the same time, achieves the main goal of process development, validation, and manufacturing to consistently deliver product quality.
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Florczuk, Patrycja, and Joanna Gruszczyńska. "GENETIC BACKGROUND OF CHONDRODYSPLASIA IN DOMESTIC DOG (CANIS LUPUS FAMILIARIS) – IN SILICO ANALYSIS." Acta Scientiarum Polonorum Zootechnica 15, no. 4 (January 10, 2017): 5–14. http://dx.doi.org/10.21005/asp.2016.15.4.01.

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Dmitriev, Alexander V., Alexey A. Lagunin, Dmitry А. Karasev, Anastasia V. Rudik, Pavel V. Pogodin, Dmitry A. Filimonov, and Vladimir V. Poroikov. "Prediction of Drug-Drug Interactions Related to Inhibition or Induction of Drug-Metabolizing Enzymes." Current Topics in Medicinal Chemistry 19, no. 5 (April 18, 2019): 319–36. http://dx.doi.org/10.2174/1568026619666190123160406.

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Drug-drug interaction (DDI) is the phenomenon of alteration of the pharmacological activity of a drug(s) when another drug(s) is co-administered in cases of so-called polypharmacy. There are three types of DDIs: pharmacokinetic (PK), pharmacodynamic, and pharmaceutical. PK is the most frequent type of DDI, which often appears as a result of the inhibition or induction of drug-metabolising enzymes (DME). In this review, we summarise in silico methods that may be applied for the prediction of the inhibition or induction of DMEs and describe appropriate computational methods for DDI prediction, showing the current situation and perspectives of these approaches in medicinal and pharmaceutical chemistry. We review sources of information on DDI, which can be used in pharmaceutical investigations and medicinal practice and/or for the creation of computational models. The problem of the inaccuracy and redundancy of these data are discussed. We provide information on the state-of-the-art physiologically- based pharmacokinetic modelling (PBPK) approaches and DME-based in silico methods. In the section on ligand-based methods, we describe pharmacophore models, molecular field analysis, quantitative structure-activity relationships (QSAR), and similarity analysis applied to the prediction of DDI related to the inhibition or induction of DME. In conclusion, we discuss the problems of DDI severity assessment, mention factors that influence severity, and highlight the issues, perspectives and practical using of in silico methods.
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Jager, Sven, and Oliver Buß. "Neue in silico-Methoden für die Etablierung einer Grünen Chemie." BIOspektrum 24, no. 1 (February 2018): 96–98. http://dx.doi.org/10.1007/s12268-018-0892-y.

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Gubin, Alexander N., J. Muthoni Njoroge, Urszula Wojda, Svetlana D. Pack, Maria Rios, Marion E. Reid, and Jeffery L. Miller. "Identification of the Dombrock blood group glycoprotein as a polymorphic member of the ADP-ribosyltransferase gene family." Blood 96, no. 7 (October 1, 2000): 2621–27. http://dx.doi.org/10.1182/blood.v96.7.2621.

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Abstract Identification of the 25 known human blood group molecules is of fundamental importance for the fields of erythroid cell biology and transfusion medicine. Here we provide the first molecular description of the “Dombrock” blood group system. A candidate gene was identified by in silico analyses of approximately 5000 expressed sequence tags (ESTs) from terminally differentiating human erythroid cells. Transfection experiments demonstrated specific binding of anti-Dombrock and confirmed glycosylphosphatidylinositol membrane attachment. Dombrock expression is developmentally regulated during erythroid differentiation and occurs at highest levels in the fetal liver. Homology studies suggest that the Dombrock molecule is a member of the adenosine 5′-diphosphate (ADP)–ribosyltransferase ectoenzyme gene family. Genotypic comparisons suggest Doa versus Dob antigenicity results from a single amino acid substitution within an encoded arginine-glycine-aspartic acid (RGD) motif of the molecule.
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Gubin, Alexander N., J. Muthoni Njoroge, Urszula Wojda, Svetlana D. Pack, Maria Rios, Marion E. Reid, and Jeffery L. Miller. "Identification of the Dombrock blood group glycoprotein as a polymorphic member of the ADP-ribosyltransferase gene family." Blood 96, no. 7 (October 1, 2000): 2621–27. http://dx.doi.org/10.1182/blood.v96.7.2621.h8002621_2621_2627.

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Identification of the 25 known human blood group molecules is of fundamental importance for the fields of erythroid cell biology and transfusion medicine. Here we provide the first molecular description of the “Dombrock” blood group system. A candidate gene was identified by in silico analyses of approximately 5000 expressed sequence tags (ESTs) from terminally differentiating human erythroid cells. Transfection experiments demonstrated specific binding of anti-Dombrock and confirmed glycosylphosphatidylinositol membrane attachment. Dombrock expression is developmentally regulated during erythroid differentiation and occurs at highest levels in the fetal liver. Homology studies suggest that the Dombrock molecule is a member of the adenosine 5′-diphosphate (ADP)–ribosyltransferase ectoenzyme gene family. Genotypic comparisons suggest Doa versus Dob antigenicity results from a single amino acid substitution within an encoded arginine-glycine-aspartic acid (RGD) motif of the molecule.
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Hann, M. M., S. Peace, S. Skerratt, D. Hirst, and S. Butterworth. "Experimental and in silico approaches to target selection and tractability for drug discovery. Highlights from the Society for Medicines Research Conference. London - March 21, 2022." Drugs of the Future 47, no. 9 (2022): 693. http://dx.doi.org/10.1358/dof.2022.47.9.3453460.

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Dissertations / Theses on the topic "In-silico DOE"

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Atif, Rana Muhammad. "Dissecting the factors controlling seed development in the model legume Medicago truncatula." Thesis, Dijon, 2012. http://www.theses.fr/2012DIJOS117/document.

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Les légumineuses sont une source riche pour l’alimentation humaine comme celle du bétail mais elles sont aussi nécessaires à une agriculture durable. Cependant, les fractions majeures des protéines de réserve dans la graine sont pauvres en acides aminés soufrés et peuvent être accompagné de facteurs antinutritionnels, ce qui affecte leur valeur nutritive. Dans ce cadre, Medicago truncatula est une espèce modèle pour l’étude du développement de la graine des légumineuses, et en particulier concernant la phase d’accumulation des protéines de réserve. Vu la complexité des graines de légumineuses, une connaissance approfondie de leur morphogenèse ainsi que la caractérisation des mécanismes sous-jacents au développement de l’embryon et au remplissage de la graine sont essentielles. Une étude de mutagenèse a permis d’identifier le facteur de transcription DOF1147 (DNA-binding with One Finger) appartenant à la famille Zn-finger, qui s’exprime dans l’albumen pendant la transition entre les phases d’embryogenèse et de remplissage de la graine. Lors de mon travail de thèse, il a été possible de générer plusieurs constructions pour l’analyse de l’expression de DOF1147 ainsi que de la protéine DOF1147. Un protocole efficace pour la transformation génétique stable de M. truncatula a été établi et des études de localisation subcellulaire ont montré que DOF1147 est une protéine nucléaire. Un arbre phylogénétique a révélé différents groupes de facteurs de transcription DOF avec des domaines conservés dans leur séquence protéique. L’analyse du promoteur in silico chez plusieurs gènes-cible potentiels de DOF1147 a identifié les éléments cis-régulateurs de divers facteurs de transcription ainsi que des éléments répondant aux auxines (AuxREs), ce qui suggère un rôle possible de l’auxine pendant le développement de la graine. Une étude in vitro du développement de la graine avec divers régimes hormonaux, a montré l’effet positif de l’auxine sur la cinétique du développement de la graine, que ce soit en terme de gain de masse ou de taille, plus fort avec l’ANA que l’AIB. Grâce à une approche cytomique de ces graines en développement nous avons, en plus, démontré l’effet de l’auxine sur la mise en place de l’endoreduplication. En effet, celle-ci est l’empreinte cytogénétique de la transition entre les phases de division cellulaire et d’accumulation de substances de réserve lors du développement de la graine. Dans son ensemble, ce travail a démontré que l’auxine module la transition entre le cycle mitotique et les endocycles chez les graines en développement de M. truncatula en favorisant la continuité des divisions cellulaires tout en prolongeant simultanément l’endoreduplication
Legumes are not only indispensible for sustainable agriculture but are also a rich source of protein in food and feed for humans and animals, respectively. However, major proteins stored in legume seeds are poor in sulfur-containing amino acids, and may be accompanied by anti-nutritional factors causing low protein digestibility problems. In this regard, Medicago truncatula serves as a model legume to study legume seed development especially the phase of seed storage protein accumulation. As developing legume seeds are complex structures, a thorough knowledge of the morphogenesis of the seed and the characterization of regulatory mechanisms underlying the embryo development and seed filling of legumes is essential. Mutant studies have identified a DOF1147 (DNA-binding with One Finger) transcription factor belonging to the Zn-Finger family which was expressed in the endosperm at the transition period between embryogenesis and seed filling phase. During my PhD work, a number of transgene constructs were successfully generated for expression analysis of DOF1147 gene as well as the DOF1147 protein. A successful transformation protocol was also established for stable genetic transformation of M. truncatula. Subcellular localization studies have demonstrated that DOF1147 is a nuclear protein. A phylogenetic tree revealed different groups of DOF transcription factors with conserved domains in their protein sequence. In silico promoter analysis of putative target genes of DOF1147 identified cis-regulatory elements of various transcription factors along with auxin responsive elements (AuxREs) suggesting a possible role of auxin during seed development. A study of in vitro seed development under different hormone regimes has demonstrated the positive effect of auxin on kinetics of seed development in terms of gain in seed fresh weight and size, with NAA having a stronger effect than IBA. Using the cytomic approach, we further demonstrated the effect of auxin on the onset of endoreduplication in such seeds, which is the cytogenetic imprint of the transition between the cell division phase and the accumulation of storage products phase during seed development. As a whole, this work highlighted that the auxin treatments modulate the transition between mitotic cycles and endocycles in M. truncatula developing seeds by favouring sustained cell divisions while simultaneously prolonging endoreduplication
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Brustolini, Otávio José Bernardes. "Predição in silico de Proteínas Extracelulares de Kluyveromyces lactis e suas relações com fatores transcricionais." Universidade Federal de Viçosa, 2008. http://locus.ufv.br/handle/123456789/5378.

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Conselho Nacional de Desenvolvimento Científico e Tecnológico
In this work we have created an in silico system to address secretion of a desired protein among the genome data of Kluyveromyces lactis. The completed K. lactis genome sequencing has provided a tool to construct such a system. In order to explore a potential K. lactis extracellular secretome, four computational prediction algorithms have been applied: SignalP (presence or absence of an N-terminal signal peptide and clivage site), Phobius (transmembrane topology), big-PI Predictor (GPI modification site) and WolfPsort (subcellular addressing, including extracellular prediction). These algorithms have correctly predicted 95 yeast secreted proteins sought in public databases (NCBI, UNIProt and MIPS). They have also predicted as intracellular the same number (i.e. 95) of random sequences found in K. lactis database. The K. lactis database consists of 5327 sequences (http://cbi.labri.fr/Genolevures). When analyzed by SignalP 3.0, it has pointed out 698 putative proteins with N-terminal signal peptides. In this group, 260 were predicted by Phobius to have no transmembrane domains and 236 were found by the big-PI Predictor to have no GPI modifications site. Finally, the predicted K. lactis secretome was estimated to consist of up to 101 sequences by WolfPSORT which eliminates proteins with subcellular targeting. In order to validate theses analysis, both groups of predicted and annotated extracellular proteins were compared by Hotelling s T2 test. The analysis has shown no differences between the mean values of these two groups. The physiological significance of those potential extracellular proteins was similarly investigated by analyzing the relationship between the S. cerevisiae transcriptional regulators ortologues in K. lactis and the putative promoters (i.e. 1 KB upstream) of those extracellular proteins. It was applied the methodology proposed by Yeastract which search for elements such as binding sites that indicates associations between transcriptional factor and target genes. The physiological condition favoring protein expression in extracellular medium was obtained by searching Gene Ontology (http://www.geneontology.org). It has been shown that most of the transcriptional regulators of K. lactis extracellular proteins are related to stress response, especially presence of drugs into the medium. Also pH stress and limiting nitrogen can induce the extracellular proteins.
O banco de dados da Kluyveromyces lactis constituído de 5327 seqüências de proteínas (http://cbi.labri.fr/Genolevures) foi submetido a quatro algoritmos de predição para identificar o potencial secretome extracelular. O primeiro,SignalP v3 (http://www.cbs.dtu.dk/services/SignalP-3.0), que identifica a presença de peptideo sinal na porção N-terminal e o sítio de clivagem da peptidase sinalagrupou 698 proteínas.Deste grupo, o Phobius(http://phobius.sbc.su.se), que prevê a topologia de domínios transmembranas a partir das sequencias primárias, indicou 260 sem domínios transmembranas.Outros dois algoritmos, big-PI predictor(http://mendel.imp.ac.at/gpi/gpi_server.html),capaz reconhecer marcas de de ancoras GPI (Glicosilfosfatidilinositol) e WoLF PSORT(http://www.genscript.com/psort/wolf_psort.html)capaz de identificar assinaturas para a localização em compartimentos subcelulares apontaram 236 proteínas sem ancoras GPI e 101 endereçadas ao meio extracelular. Como controle positivo, os mesmos algoritmos foram testados e predisseram corretamente 95 proteínas de leveduras Saccharomycetes encontradas nos bancos de dados públicos (NCBI e UNIProt) e anotadas como extracelulares. Como controle negativo foram preditas como intracelular 95 seqüências aleatórias do banco de dados da K. lactis. O grupo controle positivo e o grupo predito foram comparados pelo teste estatístico T2 de Hotelling. Não foram evidenciadas diferenças significativas entre os valores das médias dos grupos.A condição fisiológicana qual estas proteínas extracelulares são expressas foi analisada relacionando suas seqüências promotoras com os fatores transcricionais ortólogos da Saccharomyces cerevisiae. A metodologia aplicada foi o "Yeastract" (http://www.yeastract.com) que localiza sítios de ligação ao DNA dos fatores transcricionais de S. cerevisiaenas seqüências promotoras dos ORFs das proteínas preditas como extracelulares. A condição fisiológica que favorece a expressão para o meio extracelular foi obtida pela pesquisa dos termos descritos pelo "Gene Ontology"(http://www.geneontology.org). Os fatores transcricionais que mais se relacionam com as seqüências preditas foram aqueles associados com resposta a estresse. Também foi indicado que o estresse ácido e limitação de nitrogênio (aminoácidos) exercem influência na expressão das proteínas extracelulares.
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Verardo, Lucas Lima. "Differentially expressed genes and miRNA identification in pig skeletal muscle." Universidade Federal de Viçosa, 2011. http://locus.ufv.br/handle/123456789/4757.

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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
O suíno (Sus scrofa) é considerado um animal de grande importância para produção de carne, sendo seu potencial de crescimento muscular objeto de grande interesse e geralmente associado com características determinadas na fase pré-natal durante a miogênese. Para o estudo de genes responsáveis por estas características, as etiquetas de sequências expressas (Expressed Sequence Tags - EST) fornecem informações diretas sobre o transcriptoma e indiretas sobre a relação entre o genoma e diferentes fenótipos, proporcionando o conhecimento sobre genes diferencialmente expressos (GDE) bem como sequências genômicas transcritas para o controle da expressão gênica como, por exemplo, alguns RNAs não codificantes. Características de tecidos musculares em suínos podem ser influenciadas diretamente por genes, e estes sendo regulados como, por exemplo, através de miRNAs, em diferentes fases de desenvolvimento. O presente trabalho teve como objetivo a identificação e a anotação in sílico de GDE e sequências não codificantes, com enfoque aos miRNAs, de bibliotecas de cDNA construídas a partir do músculo esquelético semi-membranoso de três diferentes raças de suínos (Duroc, Large White e naturalizada brasileira Piau) bem como a análise dos níveis de expressão dos genes identificados e miRNAs em sete fases de desenvolvimento do Longissimus Dorsi (21, 40, 70 e 90 dias pré-natal e 107, 121 e 171 dias pós-natal) de animais de linha comercial. Foram identificados 34 GDE sendo 21 pertencentes a uma rede gênica musculo-específica. Destes, 13 genes tiveram seus perfis de expressão analisados com o uso do qRT-PCR durante os sete períodos citados, formando quatro grupos de expressão semelhantes, um com maior expressão na fase pós-natal e três na fase pré-natal. Nas análises das sequências não codificantes um resultado importante foi a identificação de dois novos miRNAs em suínos, os quais tiveram suas sequências maduras similares aos miRNAs hsa-miR-1207-5p e hsa-miR-665 foram classificadas como verdadeiras pelo programa MiPred e formaram estruturas secundárias. Destes, encontrou-se 289 e 214 genes regulados por eles respectivamente, dos quais quatro são músculo-específicos. Os novos miRNAs tiveram seus perfis de expressão analisados com o uso do PCR em tempo real durante os sete períodos citados juntamente com outros três já identificados em suínos. Seus níveis de expressão mostraram diferenças entre os estágios pré- e pós-natal. Estes estudos podem fornecer valiosas informações possibilitando um maior entendimento dos mecanismos moleculares envolvidos no desenvolvimento muscular. As análises de GDE em fases pré e pós-natal sugerem a presença de genes atuando especificamente em determinados estágios de desenvolvimento do músculo, contribuindo para melhor explicar suas funções. A identificação de dois novos miRNAs, somados a outros já identificados e postados nos bancos de dados em suínos, podem contribuir para um maior entendimento dos modos de regulação gênica, sendo de importância para os estudos de genética e melhoramento animal, permitindo o entendimento da fisiologia da deposição de músculo para produção de carne em suínos.
The pig (Sus scrofa) is considered an important animal for meat production. This interest revolves around the potential for muscle growth, which usually is associated with certain characteristics during prenatal myogenesis. To study the genes responsible for these characteristics, expressed sequence tags (EST) provide direct information about the transcriptome and indirectly on the relationship between the genome and different phenotypes, supplying knowledge about differentially expressed genes (DEG) as well as other transcribed genomic sequences for the control of gene expression, e.g., some non-coding RNAs. Characteristics of muscle tissue in pigs may have been directly influenced by genes, and those being regulated, for example, by miRNAs, in different stages of development. This study aimed to identify by in silico annotation, DEG and non-coding sequences, focusing on miRNAs, using cDNA libraries constructed from semi-membranous skeletal muscle of three different pig breeds (Duroc, Large White and naturalized Brazilian Piau ) as well as analysis of gene expression profiles of identified genes and miRNAs during seven stages of development (21, 40, 70 and 90 days prenatal and 107, 121 and 171 days postnatal) from commercial line animals Longissimus Dorsi muscle. Twenty-one identified genes out of 34 DEGs belongs to the muscle-specific path. From these, 13 genes had their expression profiles analyzed by qRT-PCR during the seven periods, forming four clusters of similar expression, with one having greater expression in the postnatal period and three in the prenatal. In the analysis of non-coding sequences, an important result was the identification of two new miRNAs in pigs, which had their sequences similar to mature miRNAs hsa-miR-1207- 5p and hsa-miR-665 which had their precursor sequences forming secondary structures and classified as real precursor sequence by MiPred program. From these, we found 289 genes and 214 respectively regulated by them, of which four are muscle-specific. The new miRNAs and other three which have been identified in previous studies in pigs had their expression levels analyzed by quantitative real time PCR during the mentioned seven periods. Their levels of expression differed between pre-and postnatal stages. These studies may provide valuable information allowing a better understanding of the molecular mechanisms involved in muscle development. Analyses of DEG in the pre-and postnatal periods suggest the presence of genes acting specifically on certain stages of muscle development, contributing to better explain their functions. The identification of two new miRNAs, together with other previously identified and posted on the databases in pigs, may contribute to a better understanding of gene regulation and is important for studies of genetics and animal breeding, allowing the understanding of the muscle deposition physiology to meat production in pigs.
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Wolf, Sebastian [Verfasser], Matthias [Akademischer Betreuer] Müller-Hannemann, and Oliver [Akademischer Betreuer] Kohlbacher. "In-silico-Fragmentierung für die computergestützte Auswertung von Tandem-Massenspektrometrie-Daten / Sebastian Wolf. Betreuer: Matthias Müller-Hannemann ; Oliver Kohlbacher." Halle, Saale : Universitäts- und Landesbibliothek Sachsen-Anhalt, 2012. http://d-nb.info/1027991475/34.

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Carlert, Sara. "Investigation and Prediction of Small Intestinal Precipitation of Poorly Soluble Drugs : a Study Involving in silico, in vitro and in vivo Assessment." Doctoral thesis, Uppsala universitet, Institutionen för farmaci, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-178053.

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The main objectives of the present project were to increase the understanding of small intestinal precipitation of poorly soluble pharmaceutical drugs, investigate occurrence of crystalline small intestinal precipitation and effects of precipitation on absorption. The aim was to create and evaluate methods of predicting crystalline small intestinal drug precipitation using in vivo, in vitro and in silico models. In vivo small intestinal precipitation from highly supersaturated solutions of two weakly basic model drugs, AZD0865 and mebendazole, was investigated in humans and canine models. Potential precipitation of AZD0865 was investigated by examining dose dependent increases in human maximum plasma concentration and total exposure, which turned out to be dose linear over the range investigated, indicating no significant in vivo precipitation. The small intestinal precipitation of mebendazole was investigated from drug concentrations and amount of solid drug present in dog jejunum as well as through the bioavailability after direct duodenal administration in dogs. It was concluded that mebendazole small intestinal precipitation was limited, and that intestinal supersaturation was measurable for up to 90 minutes. In vitro precipitation methods utilizing simulated or real fasted gastric and intestinal fluids were developed in order to simulate the in vivo precipitation rate. The methods overpredicted in vivo precipitation when absorption of drug was not simulated. An in vitro-in silico approach was therefore developed, where the in vitro method was used for determining the interfacial tension (γ), necessary for describing crystallization in Classical Nucleation Theory (CNT). CNT was evaluated using a third model drug, bicalutamide, and could successfully describe different parts of the crystallization process of the drug. CNT was then integrated into an in silico absorption model. The in vivo precipitation results of AZD0865 and mebendazole were well predicted by the model, but only by allowing the fundamental constant γ to vary with concentration. Thus, the in vitro-in silico approach could be used for small intestinal precipitation prediction if the in vitro concentration closely matched in vivo small intestinal concentrations.
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Hussein, Khakan [Verfasser], and Guido [Akademischer Betreuer] Sauter. "Können Assoziationsstudien die Funktion unbekannter Gene aufdecken? Eine in-silico Assoziationsstudie zwischen der Aktivität des p53 Tumorsuppressors und 96 tumorrelevanten Genen an einem Kollektiv aus 12.247 Prostatakarzinomen / Khakan Hussein ; Betreuer: Guido Sauter." Hamburg : Staats- und Universitätsbibliothek Hamburg, 2017. http://d-nb.info/1143868862/34.

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Aquino, Rodrigo Oliveira de. "Determina??o de motivos de liga??o ? quitina em vicilinas de Canavalia ensiformis e Vigna unguiculata atrav?s de m?todos in silico e rela??o com suas toxicidades para o bruqu?deo Callosobruchus maculatus (Coleoptera:Bruchidae)." Universidade Federal do Rio Grande do Norte, 2009. http://repositorio.ufrn.br:8080/jspui/handle/123456789/12545.

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Made available in DSpace on 2014-12-17T14:03:30Z (GMT). No. of bitstreams: 1 RodrigoOA.pdf: 1265658 bytes, checksum: 99f4f1b083a5b39748d0fb4e05fcf79f (MD5) Previous issue date: 2009-02-06
Chitin is an important structural component of the cellular wall of fungi and exoskeleton of many invertebrate plagues, such as insects and nematodes. In digestory systems of insects it forms a named matrix of peritrophic membrane. One of the most studied interaction models protein-carbohydrate is the model that involves chitin-binding proteins. Among the involved characterized domains already in this interaction if they detach the hevein domain (HD), from of Hevea brasiliensis (Rubber tree), the R&R consensus domain (R&R), found in cuticular proteins of insects, and the motif called in this study as conglicinin motif (CD), found in the cristallography structure of the β-conglicinin bounded with GlcNac. These three chitin-binding domains had been used to determine which of them could be involved in silico in the interaction of Canavalia ensiformis and Vigna unguiculata vicilins with chitin, as well as associate these results with the WD50 of these vicilins for Callosobruchus maculatus larvae. The technique of comparative modeling was used for construction of the model 3D of the vicilin of V. unguiculata, that was not found in the data bases. Using the ClustalW program it was gotten localization of these domains in the vicilins primary structure. The domains R&R and CD had been found with bigger homology in the vicilins primary sequences and had been target of interaction studies. Through program GRAMM models of interaction ( dockings ) of the vicilins with GlcNac had been gotten. The results had shown that, through analysis in silico, HD is not part of the vicilins structures, proving the result gotten with the alignment of the primary sequences; the R&R domain, although not to have structural similarity in the vicilins, probably it has a participation in the activity of interaction of these with GlcNac; whereas the CD domain participates directly in the interaction of the vicilins with GlcNac. These results in silico show that the amino acid number, the types and the amount of binding made for the CD motif with GlcNac seem to be directly associates to the deleterious power that these vicilins show for C. maculatus larvae. This can give an initial step in the briefing of as the vicilins interact with alive chitin in and exert its toxic power for insects that possess peritrophic membrane
A quitina (homopol?mero linear contendo res?duos de β-1,4-N-acetil-D-glicosamina (GlcNac) ? um importante componente estrutural da parede celular de fungos e exoesqueletos de muitos invertebrados pragas, tais como insetos e nemat?ides. Em sistemas digest?rios de insetos forma uma matriz denominada de membrana peritr?fica. Um dos mais estudados modelos de intera??o prote?na-carboidrato ? o modelo que envolve as prote?nas ligantes ? quitina. Dentre os motivos j? caracterizados envolvidos nesta intera??o se destacam o motivo heve?na (HD), obtida de Hevea brasiliensis (Seringueira), o motivo R&R consenso (R&R), encontrado em prote?nas cuticulares de insetos, e o motivo denominado neste estudo como motivo conglicinina (CD), encontrado na estrutura cristalogr?fica da β-conglicinina complexada com GlcNac. Estes tr?s motivos de liga??o ? quitina foram usados para determinar qual(is) deles poderia(m) estar envolvido(s) in silico na intera??o das vicilinas de Canavalia ensiformis e Vigna unguiculata com quitina, como tamb?m associar estes resultados com o WD50 destas vicilinas para larvas de Callosobruchus maculatus. A t?cnica de modelagem comparativa foi utilizada para constru??o do modelo 3D da vicilina de V. unguiculata, que n?o foi encontrada nos bancos de dados. Atrav?s do programa ClustalW obteve-se a localiza??o destes dom?nios na estrutura prim?ria das vicilinas. Os dom?nios R&R e CD foram encontrados com maior homologia nas seq??ncias prim?rias das vicilinas e foram alvos de estudos de intera??o. Atrav?s do programa GRAMM foram obtidos modelos de intera??o ( dockings ) das vicilinas com GlcNac. Os resultados mostraram que, atrav?s de an?lises in silico, o motivo HD n?o faz parte da estrutura das vicilinas, comprovando o resultado obtido com o alinhamento das seq??ncias prim?rias; o motivo R&R, apesar de n?o ter semelhan?a estrutural nas vicilinas, provavelmente tem uma participa??o na atividade de intera??o destas com GlcNac; enquanto que o motivo CD participa diretamente na intera??o das vicilinas com GlcNac. Estes resultados in silico mostram que o n?mero de amino?cidos, os tipos e a quantidade de liga??es feitas pelo motivo CD com GlcNac parecem estar diretamente associados ao poder delet?rio que essas vicilinas possuem para larvas de C. maculatus. Isso pode constutuir um passo inicial na elucida??o de como as vicilinas interagem com quitina in vivo e exercem seu poder t?xico para insetos que possuem membrana peritr?fica
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Meesters, Christian [Verfasser]. "Die Verbindung von Kleinwinkelstreuung und In-silico-Methodik zur Aufklärung von Konformationswechseln großer Proteinkomplexe / Christian Meesters." 2008. http://d-nb.info/991908791/34.

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Book chapters on the topic "In-silico DOE"

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Toma, Alina, Anne Régnier-Vigouroux, Andreas Mang, Tina A. Schütz, Stefan Becker, and Thorsten M. Buzug. "In-silico Modellierung der Immunantwort auf Hirntumorwachstum." In Bildverarbeitung für die Medizin 2012, 123–28. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-28502-8_23.

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Silva, Leandro de Oliveira. "IDENTIFICAÇÃO E CARACTERIZAÇÃO IN SILICO DE ESNAQUINAS EM SOJA SELVAGEM." In PESQUISAS EM TEMAS DE CIÊNCIAS AGRÁRIAS - VOLUME 5. RFB Editora, 2022. http://dx.doi.org/10.46898/rfb.9786558892557.9.

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Rosa, Raíssa Santos de Lima, Maria Eduarda Alves Esteves, Ana Carolina Silva Bulla, and Manuela Leal da Silva. "Preditores farmacocinéticos e toxicológicos in silico para via oral: conheça e análise ADMETox." In BIOINFO #02 - Revista Brasileira de Bioinformática e Biologia Computacional, 83–97. 2nd ed. Alfahelix, 2022. http://dx.doi.org/10.51780/978-65-992753-5-7-07.

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O desenvolvimento de fármacos demanda tempo e recursos financeiros devido às muitas fases experimentais envolvidas no processo. Com a evolução tecnológica, a utilização de ferramentas de bioinformática possibilitou a otimização de etapas como a triagem de um grande número de compostos e avaliação de propriedades farmacocinéticas e toxicológicas. Atualmente, a predição dos parâmetros de Absorção, Distribuição, Metabolismo, Excreção e Toxicidade (ADMETox) pode ser realizada através de programas computacionais e servidores web. No presente trabalho, serão esclarecidos alguns conceitos relacionados à farmacocinética, além da exemplificação de preditores disponíveis e algumas de suas funcionalidades.
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Neto, Antonio Eufrásio Vieira, Natália Chaves Gondim Vieira, Adriana Rolim Campos Barros, Renato de Azevedo Moreira, and Ana Cristina de Oliveira Monteiro-Moreira. "ESTUDO IN SILICO DAS BASES MOLECULARES DE INTERAÇÂO DA FRUTALINA COMO BIOFÁRMACO." In Medicina: Aspectos Epidemiológicos, Clínicos e Estratégicos de Tratamento, 142–49. Atena Editora, 2021. http://dx.doi.org/10.22533/at.ed.61921140515.

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Neto, Washington R. S., Kerly F. M. Pasqualoto, and Alcindo A. dos Santos. "Avaliação In Silico de Fármacos Azólicos Disponíveis Comercialmente para Tratamento de Infecções Fúngicas: Análise Exploratória de Propriedades Moleculares." In 8° Workshop do Mestrado Profissional Instituto de Química Universidade de São Paulo, 93–98. Editora Blucher, 2020. http://dx.doi.org/10.5151/9786555500349-10.

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Medeiros, Suelen Carneiro de, Igor Lima Soares, Gleilton Weyne Passos Sales, and Mary Anne Medeiros Bandeira. "AVALIAÇÃO IN SILICO DO POTENCIAL ANTIMICROBIANO DO ÓLEO ESSENCIAL FOLIAR DE COLÔNIA (Alpinia zerumbet)." In Microbiologia: Avanços através dos séculos e constante atualizações tecnológicas, 50–60. Atena Editora, 2021. http://dx.doi.org/10.22533/at.ed.3382123115.

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Freitas, Luiz Carlos Gomide. "Prefácio." In Aplicações de química teórica no estudo de materiais: métodos in silico para nanomateriais, 9–11. EdUFSCar, 2018. http://dx.doi.org/10.7476/9786580216123.0001.

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Souza, Miguel Angelo F. de, and Ricardo L. Longo. "Dinâmica molecular de Born-oppenheimer: metodologia e aplicações em mecanismos e seletividades de reações químicas." In Aplicações de química teórica no estudo de materiais: métodos in silico para nanomateriais, 14–61. EdUFSCar, 2018. http://dx.doi.org/10.7476/9786580216123.0002.

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Custódio, Rogério. "Algoritmos para o método Monte Carlo quântico: o ajuste variacional." In Aplicações de química teórica no estudo de materiais: métodos in silico para nanomateriais, 64–97. EdUFSCar, 2018. http://dx.doi.org/10.7476/9786580216123.0003.

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Cordeiro, João Manuel Marques. "Estudo de estrutura de líquidos pelo método EPSR." In Aplicações de química teórica no estudo de materiais: métodos in silico para nanomateriais, 101–16. EdUFSCar, 2018. http://dx.doi.org/10.7476/9786580216123.0004.

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Conference papers on the topic "In-silico DOE"

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Nascimento, Lorrana Maíssa Silva do, Teresinha de Jesus Aguiar dos Santos, Joaquim Soares da Costa Júnior, and Danielle da Costa Silva. "Modelagem in silico das propriedades farmacocinéticas de ligantes com atividade antitumoral para Sarcoma 180." In Anais Estendidos do Simpósio Brasileiro de Computação Aplicada à Saúde. Sociedade Brasileira de Computação (SBC), 2021. http://dx.doi.org/10.5753/sbcas.2021.16110.

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O Sarcoma 180 (S180) é um tipo de câncer de mama, que está associado à uma alta morbimortalidade e, por isso, a elucidação dos mecanismos moleculares é importante. O avanço da Química Medicinal no planejamento in silico de fármacos e vem despertando o interesse de cientistas e indústrias farmacêuticas. Assim, este trabalho tem como principal objetivo avaliar parâmetros farmacocinéticos (ADME) in silico, por meio do software PreADMET, para ligantes derivados de pirrole de anel A oito, substituídos de duocarmicina B2, com avaliação antitumoral em S180. Os resultados inéditos obtidos corroboram com informações moleculares que são essenciais para prever a biodisponibilidade oral dos potentes candidatos à fármacos.
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Mantena, Karen, João Alphonse Apóstolo Heymbeeck, and Sávio Pinho dos Reis. "ANÁLISE IN SILICO DA VARIABILIDADE GENÉTICA E PROTEICA DA HSP83 NO GÊNERO LEISHMANIA." In IV Congresso de Educação e Saúde do Sudeste do Pará. Marabá, Pará: Even3, 2019. http://dx.doi.org/10.29327/conesp.221135.

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Araújo, Ana Paula de Sousa, and Sávio Pinho dos Reis. "ANÁLISE IN SILICO DA VARIABILIDADE GENÉTICA E PROTEICA DE KATG NO GÊNERO MYCOBACTERIUM." In VII Seminário de Integração Científica da Universidade do Estado do Pará. Universidade do Estado do Pará, 2018. http://dx.doi.org/10.31792/21759766.viisic.2018.181.

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Jandre, Eduardo, Bruna Diirr, and Vanessa Braganholo. "Uma abordagem para viabilizar experimentos in silico colaborativos." In XV Simpósio Brasileiro de Sistemas Colaborativos. Sociedade Brasileira de Computação - SBC, 2019. http://dx.doi.org/10.5753/sbsc.2019.7798.

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A ciência é uma atividade colaborativa por definição. A pesquisa científica é geralmente realizada por vários cientistas trabalhando juntos, e esse comportamento tem sido intensificado nas últimas décadas. Além disso, os experimentos são cada vez mais realizados in silico, o que exige ferramentas de suporte adequadas. Apesar de algumas abordagens tratarem da elaboração e análise de experimentos de forma colaborativa, elas exigem que os cientistas usem sistemas de gerência de workflow, ignorando o fato de muitos cientistas utilizarem scripts nas suas pesquisas. As ferramentas para execução de experimentos baseados em scripts normalmente apresentam suporte muito limitado a colaboração. Sendo assim, alguns cientistas acabam utilizando ferramentas de versionamento para colaborar nesse contexto. Apesar das ferramentas de versionamento tratarem diversos aspectos colaborativos da construção de scripts, elas são ferramentas voltadas para o desenvolvimento de software e estão preocupadas somente com a fase de composição do script, não tratando problemas específicos da pesquisa científica. Nesse trabalho apresentamos um projeto de pesquisa que visa a apoiar o cientista na condução de experimentos in silico baseados em script de forma colaborativa.
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MAGNOL, Laetitia, Magali SAGE, Karine VUILLIER, Anne DRUILHE, and Séverine NADAUD. "L’utilisation des animaux en sciences : pourquoi et comment ?" In Les journées de l'interdisciplinarité 2022. Limoges: Université de Limoges, 2022. http://dx.doi.org/10.25965/lji.213.

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Pour progresser, la recherche en biologie animale s’appuie sur des données obtenues à partir de prélèvements faits sur des êtres vivants et sur différents modèles complémentaires. Ces modèles miment tout ou partie de l’être vivant étudié et reposent sur la modèlisation informatique (approche in silico), sur l’analyse de molécules en « tubes » et la culture de cellules ou de tissus (in vitro) et sur le recours aux animaux (in vivo). Les modèles in silico et in vitro sont très utilisés mais ne permettent pas, à l’heure actuelle, de reproduire la complexité d’un organisme vivant. L’utilisation des animaux en sciences reste d’actualité, et est menée dans un cadre juridique et éthique qui protège les animaux et exige le respect de leur bien-être. Dans les pages qui suivent, sont présentés le cadre européen actuellement en vigueur et les justifications de l’utilisation des animaux à des fins scientifiques au niveau international et au sein de l’établissement utilisateur d’animaux qu’est l’Université de Limoges.
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de Oliveira Rocha, Larissa, João Pedro Agra Gomes, and Edilson Beserra de Alencar Filho. "ESTRATÉGIAS IN SILICO NA BUSCA DE POTENCIAIS FÁRMACOS PARA INTERRUPÇÃO DO CICLO DO SARS-CoV-2." In XIV Semana de Ensino, Pesquisa e Extensão da Universidade Federal do Vale do São Francisco do ano de 2021. ,: Even3, 2022. http://dx.doi.org/10.29327/scientexunivasf.461952.

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Nagel, Jordana Caroline, Deise Schröder Sarzi, Luana Oliveira de Oliveira, Dalvan Carlos Beise, and Valdir Marcos Stefenon. "PROSPECÇÃO E VALIDAÇÃO IN SILICO DE MARCADORES MICROSSATÉLITES PLASTIDIAIS EM NOGUEIRA-PECÃ." In I Congresso Brasileiro de Biotecnologia Vegetal On-line. Revista Multidisciplinar de Educação e Meio Ambiente, 2022. http://dx.doi.org/10.51189/rema/3188.

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Introdução: A nogueira-pecã (Carya illinoinensis) pertence à família Juglandaceae, e tem distribuição natural predominante nas regiões temperadas do Hemisfério Norte. O interesse pelos seus frutos tem apresentado um crescimento exponencial no Brasil e outros países, especialmente por seu alto valor nutricional. Além disso, é uma opção de renda para agricultores familiares, devido ao seu potencial de uso em monocultivo, integrada a outros sistemas de cultivo ou em áreas de reserva legal, principalmente no sul do Brasil. Devido à carência de informações genéticas e em decorrência da falta de controle de polinização e de registro de coleta de propágulos nos pomares, os materiais genéticos em cultivo, geralmente, não têm procedência completamente conhecida. Nesse sentido, a caracterização genética a partir de marcadores moleculares pode solucionar esse problema, identificando e distinguindo cultivares e propiciando, as bases para o planejamento de um eventual programa de melhoramento genético da espécie. Objetivos: O presente trabalho objetivou prospectar e validar in silico marcadores moleculares microssatélites plastidiais da nogueira-pecã a partir do genoma do cloroplasto da cultivar Imperial, sequenciado e caracterizado por nosso grupo. Material e métodos: A prospecção de microssatélites e o desenho de iniciadores foi realizada com auxílio do software SSRLocator. A validação in silico dos loci microssatélite prospectados foi realizada com o software SPCR, através da amplificação virtual no genoma plastidial de cinco diferentes cultivares de nogueira pecã (Imperial, Pawnee, Lakota e MX87) disponíveis no GenBank (https://www.ncbi.nlm.nih.gov/genbank/). Resultados: Foram prospectados 12 loci no genoma plastidial da cultivar Imperial (seis dímeros, quatro trímeros e dois tetrâmeros). Após a validação in silico, que avalia se os iniciadores amplificam produtos únicos dentro do tamanho esperado de acordo com os dados provenientes da prospecção, 10 loci foram considerados ótimos e aptos a serem sintetizados para teste. Esses 10 loci apresentaram produtos amplificados in silico em todas as cultivares testadas. Esses marcadores possuem potencial emprego em análises de diversidade genética, na identificação de cultivares e para inciativas visando o melhoramento dessa espécie. Conclusão: Este é o primeiro estudo de desenvolvimento e caracterização de marcadores microssatélites plastidiais espécie-específico para C. illinoinensis com potencial aplicabilidade para gerar informações a respeito da diversidade genética entre as cultivares da espécie.
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de Freitas, Ramires Feitosa, Vinícius Duarte Pimentel, Gabriel Felicio Gomes, Jackson Henrique Alves Araújo, and Charllyton Luis Sena Costa. "Desenvolvimento in silico de análogos da melatonina: estudo comparativo de parâmetros farmacocinéticos e toxicológicos." In II Encontro do Programa de Pós-Graduação em Ciências Farmacêuticas da Universidade Federal do Ceará e I Simpósio Norte-Nordeste de Ciências Farmacêuticas. Fortaleza - CE, Brazil: Galoa, 2017. http://dx.doi.org/10.17648/ppgcf-2017-66357.

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Veloso, Ludmila Marques dos Santos, and Aulus Estevão Anjos De Deus Barbosa. "ANÁLISE IN SILICO DA EVOLUÇÃO DAS HEVEÍNAS NO REINO PLANTAE." In I Congresso Brasileiro de Biotecnologia Vegetal On-line. Revista Multidisciplinar de Educação e Meio Ambiente, 2021. http://dx.doi.org/10.51189/rema/2420.

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Introdução: A cadeia evolutiva das plantas sugere que as algas verdes são as precursoras diretas das plantas terrestres, seguidas pelas briófitas e pteridófitas. As plantas representam uma fonte de substâncias biologicamente ativas com propriedades diversas e entre essas fontes encontramos os AMPs (Peptídeos antimicrobianos), que são moléculas de defesa das plantas contra patógenos. Eles contêm várias famílias e em particular a família das heveínas, ricas em cisteínas, glicinas e que têm a capacidade de se ligar a quitinas, que estão presentes em nematoides, na parede celular de fungos e no exoesqueleto de insetos, tornando esse grupo de AMPs uma fonte biotecnológica de grande potencial. Objetivo: Este projeto verificou a presença de heveínas em espécies do reino Plantae utilizando ferramentas de bioinformática. Material e Métodos: Foi realizado uma busca em bancos de dados sequências de heveínas padrão, seguido do download dos genes que as codificam. As sequências foram submetidas ao algoritmo TBLASTN na base de dados “1K Plants” contra as linhagens de algas verdes, briófitas e pteridófitas, presença do domínio conservado foi verificado utilizando as ferramentas BLAST e INTERPROSCAN, seguido do alinhamento global dessas sequências utilizando a ferramenta Clustal W. Após a confirmação da presença dos AMPs, foi realizado a construção da árvore filogenética dessas sequências. Resultados: Os resultados sugerem que as heveínas encontradas hoje nas plantas superiores surgiram no grupo de plantas das pteridófitas após vários eventos de mutação, como clivagem e translocação, desde os grupos das algas verdes e briófitas e que resultaram no peptídeo heveínas. Conclusão: Portanto, podemos concluir que as heveínas completas com os domínios conservados surgiram nas pteridófitas.
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Alvarado-Huayhuaz, Jesus Antonio, Wilmar Puma-Zamora, and Ana Cecilia Valderrama-Negrón. "In-silico study of antituberculous activity of Zn-pyrazinamide in pyrazinamidase." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020-89.

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Tuberculosis is caused by Mycobacterium tuberculosis and is one of the leading causes of death. Treatment with pyrazinamide depends on the formation of the bioactive species, pyrazinoic acid (POA), catalyzed by the enzyme pyrazinamidase (PZAse). New mutant strains show resistance to PZA, therefore, it is necessary to search for new drugs. Metallodrugs can offer a synergistic effect on the biological activity of the metal and the drug. Recent studies by our group show anti-tuberculosis activity of pyrazinamide coordinated with Zn, however, the mechanism of action is unknown. In this work, an in-silico study was carried out in three stages: Quantum mechanical, molecular docking and molecular dynamics simulations. ZnPZA (Egap = 4.12 eV) presented greater chemical reactivity than PZA (Egap = 4.97 eV). Greater binding energy was found in ZnPZA-PZAse (-6.98 kcal/mol) than in PZA-PZAse (-6.48 kcal/mol). RMSD and RMSF show stability in PZA-PZAse and ZnPZA-PZAse dockings. Hydrogen bonds interaction of ZnPZA with the catalytic amino acids Asp8 and Lys96 occurs for 83 and 40 ns, respectively. It is concluded that ZnPZA could serve as a transporter of PZA to the active site of PZAse, to promote the production of POA and the antituberculous effect; however, further experimental studies are needed.
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