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Artykuły w czasopismach na temat "BIOAVAILABILITY RADAR"
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Singh, Arvinder Pal, Ankush Goyal i Navjot Singh Sethi. "In-silico drug likeness predictions of novel 9-benzyl-6-(furan-2-yl)-2-(N,N dimethylamino)- 9H-purine compound". YMER Digital 21, nr 08 (8.08.2022): 305–20. http://dx.doi.org/10.37896/ymer21.08/26.
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In silico studies, are increasing now-a-days, as through computer mechanics, screening of novel compounds based upon their physicochemical properties is important to reduce the cost of synthesizing novel medicinal compounds. In silico studies by network analysis and throughout screening helps to know and calculate biological activity of medicinal compounds. Novel 9- benzylpurine derivatives synthesized previously are used to study its structure and bioavailability radar, physicochemical properties, lipophilicity, solubility, pharmacokinetics, drug likeness and medicinal chemistry properties. These properties are calculated by use of Chem draw, open babel[16] and SwissADME software available freely. The novel 9-benzyl-6-(furan-2-yl) -2-(N,N dimethylamino)-9H-purine compound[17] shows good druglikeness properties to make it orally active.
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Lee, Dylan E., Linda Serrano, Estela Martinez-Escala, Jason B. Kaplan, Barbara Pro, Joan Guitart, William H. Temps, Dennis P. West i Steven M. Belknap. "Hypomagnesemia and exposure to romidepsin: A Research on Adverse Drug events and Reports (RADAR) project." Journal of Clinical Oncology 35, nr 15_suppl (20.05.2017): e14072-e14072. http://dx.doi.org/10.1200/jco.2017.35.15_suppl.e14072.
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e14072 Background: Romidepsin (R) is indicated for cutaneous T-cell lymphoma (CTCL) and peripheral T-cell lymphoma. Hypomagnesemia (HM) is common in these patients and is also listed in the Full Prescribing Information (FPI) for R. Moreover, since cardiac arrhythmias are associated with HM, patients exposed to R may be at higher risk. This study assessed whether HM was causally related to R exposure and to what extent magnesium (M) supplementation was undertaken in those with HM. Methods: We searched a large, U.S. patient data repository to detect all patients (aged 20-94 years) exposed to R (10/2010-01/2017). For these patients, serum M, as well as M supplementation data, was collected. Baseline M was assessed at initial R exposure, and HM was defined as either, a decline in M to < 1.8 mg/dL after R exposure or, in those with baseline M < 1.8 mg/dL, a decline in M by ≥0.1 mg/dL after R exposure. For each patient with HM after R exposure, the validated Naranjo Adverse Drug Reaction Probability Scale (NADRPS) was used to determine the probability that HM was caused by R. Results: Of 51 R-exposed CTCL (or other lymphoma) patients, 25 (49.0%) had HM. Of these 25, NADRPS scores yielded: 1 doubtful, 16 possible, 8 probable and 0 definite. Additionally, 24 of 25 patients with HM had documentation for presence or absence of M supplementation: 9 (37.5%) had supplementation with M agents considered to be bioavailable, 12 (50%) received M agents considered to have low bioavailability, and 3 (12.5%) had no M supplementation. Conclusions: In this study population, 25 of 51 (49.0%) patients had HM after R exposure, which appears to nearly double the percentage of patients described in the FPI. Moreover, 8 of 25 (32%) patients with HM had causality attributed to R exposure. In addition, 15 of 24 (63%) patients with HM received M supplementation with agents considered to have low bioavailability or received no M supplementation. These findings support the need for ongoing monitoring of R-exposed patients with low M, as well as the importance of repleting M with agents considered to be adequately bioavailable. Also, given that HM appears to be more frequent in this study population compared to pre-marketing data in the FPI, further studies are warranted.
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Zagórska, Agnieszka, Paweł Żmudzki, Paulina Janiszewska i Maria Walczak. "Physicochemical and Pharmacokinetic Properties of New Dual-Acting Compounds for the Treatment of Mental Disorders". Proceedings 22, nr 1 (8.08.2019): 50. http://dx.doi.org/10.3390/proceedings2019022050.
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Abstract: Physicochemical and pharmacokinetic properties of compounds marked with acronyms PQA-AZ-4 and PQA-AZ-6 were studied using experimental methods. Selected compounds (dual-active effective inhibitors of phosphodiesterase (PDE) 10A and serotonin 5-HT1A and 5-HT7 receptor ligands) in prescreening pharmacological studies revealed antipsychotic-like, antidepressant-like, and anxiolytic activities. The liquid chromatographic–tandem mass spectrometric method with electrospray ionization (LC/ESI-MS/MS) system was calibrated and validated for lipophilicity studies. Lipophilicity was assessed from the y axis intercept (y0) of the linear regression line of ln((t − t0)/t0) against % concentration of organic eluent. Finally, lipophilicity was calculated using a linear regression equation of the logP value against y0 values obtained for the reference compounds in the same experimental conditions. Next, the thermodynamic aqueous solubility of selected compounds was detected with UPLC detection. The LC/ESI-MS/MS system was used for the simultaneous determination of PQA-AZ-4 and PQA-AZ-6 in mouse plasma, hippocampus, striatum, and frontal cortex, developed and validated according to GLP procedures. Finally, drug-likeness properties of selected compounds were evaluated using a predictive bioavailability radar model from the SwissADME web tool. The descriptors of physicochemical properties (lipophilicity, size, polarity, solubility, flexibility, and saturation) for selected compounds were projected next on the optimal range for each property to be considered drug-like.
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Olczak, Andrzej, Jarosław Sukiennik, Beata Olszewska, Monika Stefaniak, Krzysztof Walczyński i Małgorzata Szczesio. "Structures 4-n-propyl Piperazines as Non-Imidazole Histamine H3 Antagonists". Materials 14, nr 22 (22.11.2021): 7094. http://dx.doi.org/10.3390/ma14227094.
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Seven new low-temperature structures of 4-n-propylpiperazine derivatives, potential H3 receptor antagonists, have been determined by X-ray crystallography, with the following symmetry and unit cell parameters: 2-(4-propyl-piperazin-1-yl)oxazolo[4,5-c]pyridine (compound 1), P-1, 5.9496 Å, 12.4570 Å, 12.8656 Å, 112.445°, 95.687°, 103.040°; 2-(4-propyl-piperazin-1-yl)thia-zolo[4,5-c]pyridine (compound 2), I2/a, 22.2087 Å, 7.5519 Å, 19.9225 Å, β = 92.368°; 2-(4-propyl-piperazin-1-yl)oxazolo[5,4-c]pyridine (compound 3), C2/c, 51.1351 Å, 9.36026 Å, 7.19352 Å, β = 93.882°; 2-(4-propyl-piperazin-1-yl)thiazolo[5,4-c]pyridine (compound 4), Pbcn, 19.2189 Å, 20.6172 Å, 7.4439 Å; 2-(4-propylpiperazin-1-yl)[1,3]oxazolo[4,5-b]pyridine, hydrate (structure 5), Pbca, 7.4967 Å, 12.2531 Å, 36.9527 Å; 2-(4-propylpiperazin-1-yl)[1,3]oxazolo[4,5-b]pyridine, first polymorph (structure 6), P-1, 7.2634 Å, 11.1261 Å, 18.5460 Å, 80.561°, 80.848°, 76.840°; 2-(4-propylpiperazin-1-yl)[1,3]oxazolo[4,5-b]pyridine, second polymorph (structure 7), P21, 8.10852 Å, 7.06025 Å, 12.41650 Å, β = 92.2991°. All the compounds crystallized out as hydrobromides. Oxazole structures show a much greater tendency to form twin crystals than thiazole structures. All the investigated structures display N—H···Br hydrogen bonding. (ADME) analysis, including the assessment of absorption, distribution, metabolism, and excretion, determined the physicochemical properties, pharmacokinetics, drug similarity, and bioavailability radar, and confirmed the usefulness of the compounds in question for pharmaceutical utility. This work is a continuation of the research searching for a new lead of non-imidazole histamine H3 receptor antagonists.
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Yousuf, Maria. "Advances in In-Silico based Predictive In-Vivo Profiling of Novel Potent β-Glucuronidase Inhibitors". Current Cancer Drug Targets 19, nr 11 (23.12.2019): 906–18. http://dx.doi.org/10.2174/1568009619666190320102238.
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Background: Intestinal β-glucuronidase enzyme has a significant importance in colorectal carcinogenesis. Specific inhibition of the enzyme helps prevent immune reactivation of the glucuronide- carcinogens, thus protecting the intestine from ROS (Reactive Oxidative Species) mediatedcarcinogenesis. Objective: Advancement in In-silico based techniques has provided a broad range of studies to carry out the drug design and development process smoothly using SwissADME and BOILED-Egg tools. Methods: In our designed case study, we used SwissADME and BOILED-Egg predictive computational tools to estimate the physicochemical, human pharmacokinetics, drug-likeness, medicinal chemistry properties and membrane permeability characteristics of our recently In-vitro evaluated novel β-Glucuronidase inhibitors. Results: Out of the eleven screened potent inhibitors, compound (8) exhibited excellent bioavailability radar against the six molecular descriptors, good (ADME) Absorption, Distribution, Metabolism and Excretion along with P-glycoprotein, CYP450 isozymes and membranes permeability profile. On the basis of these factual observations, it is to be predicted that compound (8) can achieve in-vivo experimental clearance efficiently, Therefore, in the future, it can be a drug in the market to treat various disorders associated with the overexpression of β-Glucuronidase enzyme such as various types of cancer, particularly hormone-dependent cancer such as (breast, prostate, and colon cancer). Moreover, other compounds (1-7, & 9-11), have also shown good predictive pharmacokinetics, medicinal chemistry, BBB and HIA membranes permeability profiles with slight lead optimization to obtain improved results. Conclusion: In consequence, in-silico based studies are considered to provide robustness for a rational drug design and development approach to avoid the possibility of failures of drug candidates in the later stages of drug development phases. The results of this study effectively reveal the possible attributes of potent β-Glucuronidase inhibitors, for further experimental evaluation.
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Albu, Cristina-Crenguța, Maria-Angelica Bencze, Anca-Oana Dragomirescu, Ioana Suciu, Mihaela Tănase, Ştefan-Dimitrie Albu, Emily-Alice Russu i Ecaterina Ionescu. "Folic Acid and Its Role in Oral Health: A Narrative Review". Processes 11, nr 7 (2.07.2023): 1994. http://dx.doi.org/10.3390/pr11071994.
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Vitamins, exogenous organic compounds that play a vital role in metabolic reactions, and fundamental powerful antioxidants with a crucial role in the genetic transcription process, are considered essential nutritional factors. Folic acid (FA), also known as folate, or Vitamin B9, plays an indispensable role in various intracellular reactions, being the main pawn, with a strong impact on medical and dental science. The aim of this paper mainly focuses on presenting the latest and most advanced aspects related to the following topics: (1) the resonance that FA, and more specifically FA deficiency, has at the level of the oral cavity; (2) the elements involved in the molecular landscape, which reflect the interaction and the possible mechanisms of action, through which FA influences oral health; and (3) the particular processes by which FA deficiency causes certain clinical conditions. Moreover, we aim to draw the attention and trigger the curiosity of health professionals on the need to know the specific host–environment interactions, particularly the linkage between individual genotype and phenotypic variability, which in the future could represent the basis of novel and effective treatment methods. From this perspective, we begin by providing an overview of the general radar echo of the human body induced by FA deficiency, before focusing on the genetic strategic substrate and biochemical processes involved in the molecular mechanisms through which FA acts at the cellular level. Finally, we reflect on the resulting conclusions: (1) the complex interrelationships between different types of cytokines (CKs) and abnormal folate metabolism are involved in the occurrence of neural tube defects (NTDs) and orofacial clefts (OFCs); (2) increased oxidative stress, endothelial dysfunction, and genomic instability, induced by folate deficiency, have a major impact on periodontal health; and (3) glutamate carboxypeptidase II, GCP2 1561C>T allelic variant, constitutes the main pawn, which specifically influences the bioavailability of natural folates and FA, as the main actors, with essential roles in oral health.
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Qaisar, Mahnoor, Shabbir Muhammad, Javed Iqbal, Rasheed Ahmad Khera, Abdullah G. Al-Sehemi, Saleh S. Alarfaji, Muhammad Khalid i Fatima Hussain. "Identification of Marine Fungi-Based Antiviral Agents as Potential Inhibitors of SARS-CoV-2 by Molecular Docking, ADMET and Molecular Dynamic Study". Journal of Computational Biophysics and Chemistry 21, nr 02 (21.01.2022): 139–53. http://dx.doi.org/10.1142/s2737416522500065.
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The ongoing eruption of the COVID-19 pandemic instigated by severe-acute-respiratory-syndrome-coronavirus 2 (SARS-CoV-2) has produce enormous damage to the world. The need of the hour is to stop this pandemic by inhibiting the main protease (MPro) of SARS-CoV-2, which is primarily involved in viral replication. Our study aims to find potential inhibitors for MPro by docking marine fungi-based 90 antiviral compounds against SARS-CoV-2. Among these, 11 antiviral compounds (obeying Lipinski RO5) are selected from 90 docked antiviral compounds on the basis of binding energy range ([Formula: see text]6.4[Formula: see text]kcal/mol to [Formula: see text]9[Formula: see text]kcal/mol) and low inhibition constant values (0.23[Formula: see text][Formula: see text]M to 2.5[Formula: see text][Formula: see text]M) as compared with remdesivir (reference compound) toward MPro of SARS-CoV-2. Tryptoquivaline F, arisugacin B, and arisugacin A antiviral compounds exhibited effective hydrogen and hydrophobic (alkyl, [Formula: see text]-alkyl, and [Formula: see text]-anion) interactions and are expected to be potential protease inhibitors. Drug-likeness of these lead compounds are elaborated by boiled-egg and bioavailability radar map. The toxicity profile showed that the lead compounds L1, L2, and L3 have no AMES toxicity, skin sensitization, and cardiac toxicity. The RMSD graph proposed that all the complexes, i.e. L1, L2, and L3 are in the adequate RMSD range with the average value of 2.1[Formula: see text]Å. All the complex systems of L1, L2, and L3 showed fluctuations in the acceptable RMSF range of 1.5[Formula: see text]Å to 3[Formula: see text]Å. The molecular dynamics simulation proved the stability of docked complexes L1, L2, and L3 in the binding pocket of main protease. The average hydrogen count of all complexes is [Formula: see text], [Formula: see text], and [Formula: see text] H-bonds. The complexes L1-MPro, L2-MPro, and L3-MPro have an average value of [Formula: see text] as 22.44[Formula: see text]Å, 22.63[Formula: see text]Å, and 22.50[Formula: see text]Å, respectively. The lead compounds L1 (tryptoquivaline F), L2 (arisugacin b), and l3 (arisugacin A) in this study are the most promising inhibitors of SARS-CoV-2 main protease MPro, which are not reported in ealier studies. Our findings will evoke the scientific interest for their further in vitro and in vivo experimental studies.
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Novianty, Riryn. "Analisis interaksi senyawa guvakolin dan homoarekolin terhadap MAO-A secara in silico". Photon: Jurnal Sain dan Kesehatan 13, nr 1 (23.06.2023). http://dx.doi.org/10.37859/jp.v13i1.5042.
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This study was aimed to conduct the inhibitory activity of the MAO-A enzyme (PDB ID: 2Z5Y) by the active compounds of Areca catechu L. The method used is in silico approach using AutoDock Vina, PyMol, and Discovery Studio (DSV). The prediction of pharmacokinetic properties and drug-likeness used the Swiss-ADME online website. The docking results exhibited guvacoline has a binding free energy value of -5.9 kcal / mol compared to homoarecoline (-5.4 kcal / mol), and positive control (-5.7 kcal / mol). Guvacoline compounds have a hydrogen bond in the active site of the enzyme. Areca nut compounds obtained good results on pharmacokinetic properties, but not so good on the BBB parameter. The compounds obtained good results for the parameters of the Lipinski, Veber rule, bioavailability score, but the guvacoline compounds could not meet Ghose's rule. The results of the bioavailability radar showed that the compounds have properties as oral drug.
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Yousuf, Maria, Sidra Rafiq, Urooj Ishrat, Alekberzadeh Shafiga, Gulnara Dashdamirova, Vazirova Leyla i Heydarov Iqbal. "Potential Biological Targets Prediction, ADME Profiling, & Molecular Docking studies of Novel Steroidal Products from Cunninghamella Blakesleana". Medicinal Chemistry 17 (8.06.2021). http://dx.doi.org/10.2174/1573406417666210608143128.
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Background: New potential biological targets prediction through inverse molecular docking technique is an another smart strategy to forecast the possibility of compounds being biologically active against various target receptors. Objectives: In this case of designed study, we screened our recently obtained novel acetylinic steroidal biotransformed products [(1) 8-β-methyl-14-α-hydroxy∆4tibolone (2) 9-α-Hydroxy∆4 tibolone (3) 8-β-methyl-11-β-hydroxy∆4tibolone (4) 6-β-hydroxy∆4tibolone, (5) 6-β-9-α-dihydroxy∆4tibolone (6) 7-β-hydroxy∆4tibolone) ] from fungi Cunninghemella Blakesleana to predict their possible biological targets and profiling of ADME properties. Method: The prediction of pharmacokinetics properties membrane permeability as well as bioavailability radar properties were carried out by using Swiss target prediction, and Swiss ADME tools, respectively these metabolites were also subjected to predict the possible mechanism of action along with associated biological network pathways by using Reactome data-base. Results: All the six screened compounds possess excellent drug ability criteria, and exhibited exceptionally excellent non inhibitory potential against all five isozymes of CYP450 enzyme complex, including (CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4) respectively. All the screened compounds are lying within the acceptable pink zone of bioavailability radar and showing excellent descriptive properties. Compounds [1-4 & 6] are showing high BBB (Blood Brain Barrier) permeation, while compound 5 is exhibiting high HIA (Human Intestinal Absorption) property of (Egan Egg). Conclusion: In conclusion, the results of this study smartly reveals that in-silico based studies are considered to provide robustness towards a rational drug designing and development approach, therefore in this way it helps to avoid the possibility of failure of drug candidates in the later experimental stages of drug development phases.
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Velayutham, Naveen Kumar, Tamilanban Thamaraikani, Shadma Wahab, Mohammad Khalid, Gobinath Ramachawolran, Shahabe Saquib Abullais, Ling Shing Wong i in. "Stylopine: A potential natural metabolite to activate vascular endothelial growth factor receptor 2 (VEGFR2) in osteosarcoma therapy". Frontiers in Pharmacology 14 (28.03.2023). http://dx.doi.org/10.3389/fphar.2023.1150270.
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Vascular endothelial growth factor (VEGF) signals cell survival, cell migration, osteogenesis, cell proliferation, angiogenesis, and vascular permeability by binding to VEGF receptor 2 (VEGFR-2). Osteosarcoma is the most common primary bone cancer, majorly affects young adults. Activation of VEGFR-2 signaling is a therapeutic target for osteosarcoma. The present study aimed to evaluate the potency of stylopine in regulation of the VEGFR-2 signaling pathway and its anti-tumour effect human MG-63 osteosarcoma cells. The in silico study on benzylisoquinoline alkaloids was carried out for analyzing and shortlisting of compounds using a virtual screening, Lipinski’s rule, bioavailability graphical RADAR plot, pharmacokinetics, toxicity, and molecular docking studies. Among the benzylisoquinoline alkaloids, stylopine was selected and subjected to in-vitro studies against human MG-63 osteosarcoma cells. Various experiments such as MTT assay, EtBr/AO staining, mitochondrial membrane potential assessment, transwell migration assay, gene expression analysis by a quantitative real time polymerase chain reaction (qRT-PCR) method, SDS-PAGE followed by immunoblotting were performed to evaluate its anti-tumour effect as compared to standard axitinib. The MTT assay indicates that stylopine inhibits cell proliferation in MG-63 cells. Similarly, as confirmed by the EtBr/Ao staining method, the MMP assay indicates that stylopine induces mitochondrial membrane damage and apoptosis as compared to axitinib. Moreover, stylopine inhibits the VEGF-165 induced MG-63 cell migration by a trans-well migration assay. The immunoblotting and qRT-PCR analysis showed that stylopine inhibits the VEGF-165 induced VEGFR2 expression in MG-63 cells. It is concluded that stylopine has potential to regulate VEGFR2 and can inhibit osteosarcoma cells to offer a new drug candidate for the treatment of bone cancer in future.
Rozprawy doktorskie na temat "BIOAVAILABILITY RADAR"
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ROHAN. "NEW INSIGHT: IN-SILICO ANALYSIS OF PHYTOCHEMICALS AS A THERAPEUTIC INTERVENTION AGAINST MENINGIOMA". Thesis, 2023. http://dspace.dtu.ac.in:8080/jspui/handle/repository/20118.
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Drug development for conventional delivery targets is the major challenge for
therapeutic progress. PI3K signaling has shown a prominent role in progression of
meningioma which subsequently makes these receptors a target for efficient treatment
approach. Loss or alteration of NF2 (neurofibromin 2) with respect to its gene product
merlin is crucially implicated in tumor development eventually leads to the
meningioma. However, the interactions of meningioma pathophysiology (merlin) to
many pathways makes it complicated. Different signalling pathways interacting with
merlin are the hippo pathway, PI3K /Akt route and mTORC pathway. We thesis on the
inhibitory approach for P13K pathway and phosphorylation of Akt to terminate merlin
polyubiquitination and promote its expression and association with PIKE-L thereby
activating tumor suppressive action. Our work emphasizes on exploring biological
compounds that target the PI3K pathway using the in-silico method.
Here, we implemented 50 phytochemicals from various plant sources against PI3K for
molecular docking and assessed as a potential anticancer drug. The docking was
performed showing binding energy, drug likeness and affinity of different
phytochemicals. The following study demonstrated various phytochemicals (such as
Leachianone A, withaferin A, kurarinol and gardenoilic acid B) along with comparing
their ADME score, bioavailability radar and score that provides insights on possible
therapeutic approach of these biological compounds.