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Готові списки джерел за темами / 3CLpro

Добірка наукової літератури з теми "3CLpro"

Автор: Grafiati

Опубліковано: 15 червня 2024

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Статті в журналах з теми "3CLpro":

1

Ziebuhr, John, Sonja Bayer, Jeff A. Cowley, and Alexander E. Gorbalenya. "The 3C-Like Proteinase of an Invertebrate Nidovirus Links Coronavirus and Potyvirus Homologs." Journal of Virology 77, no. 2 (January 15, 2003): 1415–26. http://dx.doi.org/10.1128/jvi.77.2.1415-1426.2003.

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ABSTRACT Gill-associated virus (GAV), a positive-stranded RNA virus of prawns, is the prototype of newly recognized taxa (genus Okavirus, family Roniviridae) within the order Nidovirales. In this study, a putative GAV cysteine proteinase (3C-like proteinase [3CLpro]), which is predicted to be the key enzyme involved in processing of the GAV replicase polyprotein precursors, pp1a and pp1ab, was characterized. Comparative sequence analysis indicated that, like its coronavirus homologs, 3CLpro has a three-domain organization and is flanked by hydrophobic domains. The putative 3CLpro domain including flanking regions (pp1a residues 2793 to 3143) was fused to the Escherichia coli maltose-binding protein (MBP) and, when expressed in E. coli, was found to possess N-terminal autoprocessing activity that was not dependent on the presence of the 3CLpro C-terminal domain. N-terminal sequence analysis of the processed protein revealed that cleavage occurred at the location 2827LVTHE↓VRTGN2836. The trans-processing activity of the purified recombinant 3CLpro (pp1a residues 2832 to 3126) was used to identify another cleavage site, 6441KVNHE↓LYHVA6450, in the C-terminal pp1ab region. Taken together, the data tentatively identify VxHE↓(L,V) as the substrate consensus sequence for the GAV 3CLpro. The study revealed that the GAV and potyvirus 3CLpros possess similar substrate specificities which correlate with structural similarities in their respective substrate-binding sites, identified in sequence comparisons. Analysis of the proteolytic activities of MBP-3CLpro fusion proteins carrying replacements of putative active-site residues provided evidence that, in contrast to most other 3C/3CLpros but in common with coronavirus 3CLpros, the GAV 3CLpro employs a Cys2968-His2879 catalytic dyad. The properties of the GAV 3CLpro define a novel RNA virus proteinase variant that bridges the gap between the distantly related chymotrypsin-like cysteine proteinases of coronaviruses and potyviruses.

2

Tsu, Brian V., Rimjhim Agarwal, Nandan S. Gokhale, Jessie Kulsuptrakul, Andrew P. Ryan, Elizabeth J. Fay, Lennice K. Castro, et al. "Host-specific sensing of coronaviruses and picornaviruses by the CARD8 inflammasome." PLOS Biology 21, no. 6 (June 8, 2023): e3002144. http://dx.doi.org/10.1371/journal.pbio.3002144.

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Hosts have evolved diverse strategies to respond to microbial infections, including the detection of pathogen-encoded proteases by inflammasome-forming sensors such as NLRP1 and CARD8. Here, we find that the 3CL protease (3CLpro) encoded by diverse coronaviruses, including Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), cleaves a rapidly evolving region of human CARD8 and activates a robust inflammasome response. CARD8 is required for cell death and the release of pro-inflammatory cytokines during SARS-CoV-2 infection. We further find that natural variation alters CARD8 sensing of 3CLpro, including 3CLpro-mediated antagonism rather than activation of megabat CARD8. Likewise, we find that a single nucleotide polymorphism (SNP) in humans reduces CARD8’s ability to sense coronavirus 3CLpros and, instead, enables sensing of 3C proteases (3Cpro) from select picornaviruses. Our findings demonstrate that CARD8 is a broad sensor of viral protease activities and suggests that CARD8 diversity contributes to inter- and intraspecies variation in inflammasome-mediated viral sensing and immunopathology.

3

Rawson, Jonathan M. O., Alice Duchon, Olga A. Nikolaitchik, Vinay K. Pathak, and Wei-Shau Hu. "Development of a Cell-Based Luciferase Complementation Assay for Identification of SARS-CoV-2 3CLpro Inhibitors." Viruses 13, no. 2 (January 24, 2021): 173. http://dx.doi.org/10.3390/v13020173.

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The 3C-like protease (3CLpro) of SARS-CoV-2 is considered an excellent target for COVID-19 antiviral drug development because it is essential for viral replication and has a cleavage specificity distinct from human proteases. However, drug development for 3CLpro has been hindered by a lack of cell-based reporter assays that can be performed in a BSL-2 setting. Current efforts to identify 3CLpro inhibitors largely rely upon in vitro screening, which fails to account for cell permeability and cytotoxicity of compounds, or assays involving replication-competent virus, which must be performed in a BSL-3 facility. To address these limitations, we have developed a novel cell-based luciferase complementation reporter assay to identify inhibitors of SARS-CoV-2 3CLpro in a BSL-2 setting. The assay is based on a lentiviral vector that co-expresses 3CLpro and two luciferase fragments linked together by a 3CLpro cleavage site. 3CLpro-mediated cleavage results in a loss of complementation and low luciferase activity, whereas inhibition of 3CLpro results in 10-fold higher levels of luciferase activity. The luciferase reporter assay can easily distinguish true 3CLpro inhibition from cytotoxicity, a powerful feature that should reduce false positives during screening. Using the assay, we screened 32 small molecules for activity against SARS-CoV-2 3CLpro, including HIV protease inhibitors, HCV protease inhibitors, and various other compounds that have been reported to inhibit SARS-CoV-2 3CLpro. Of these, only five exhibited significant inhibition of 3CLpro in cells: GC376, boceprevir, Z-FA-FMK, calpain inhibitor XII, and GRL-0496. This assay should greatly facilitate efforts to identify more potent inhibitors of SARS-CoV-2 3CLpro.

4

Zhang, Jingjing, Yingpei Jiang, Chunxiu Wu, Dan Zhou, Jufang Gong, Tiejun Zhao, and Zhigang Jin. "Development of FRET and Stress Granule Dual-Based System to Screen for Viral 3C Protease Inhibitors." Molecules 28, no. 7 (March 28, 2023): 3020. http://dx.doi.org/10.3390/molecules28073020.

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3C proteases (3Cpros) of picornaviruses and 3C-like proteases (3CLpros) of coronaviruses and caliciviruses represent a group of structurally and functionally related viral proteases that play pleiotropic roles in supporting the viral life cycle and subverting host antiviral responses. The design and screening for 3C/3CLpro inhibitors may contribute to the development broad-spectrum antiviral therapeutics against viral diseases related to these three families. However, current screening strategies cannot simultaneously assess a compound’s cytotoxicity and its impact on enzymatic activity and protease-mediated physiological processes. The viral induction of stress granules (SGs) in host cells acts as an important antiviral stress response by blocking viral translation and stimulating the host immune response. Most of these viruses have evolved 3C/3CLpro-mediated cleavage of SG core protein G3BP1 to counteract SG formation and disrupt the host defense. Yet, there are no SG-based strategies screening for 3C/3CLpro inhibitors. Here, we developed a fluorescence resonance energy transfer (FRET) and SG dual-based system to screen for 3C/3CLpro inhibitors in living cells. We took advantage of FRET to evaluate the protease activity of poliovirus (PV) 3Cpro and live-monitor cellular SG dynamics to cross-verify its effect on the host antiviral response. Our drug screen uncovered a novel role of Telaprevir and Trifluridine as inhibitors of PV 3Cpro. Moreover, Telaprevir and Trifluridine also modulated 3Cpro-mediated physiological processes, including the cleavage of host proteins, inhibition of the innate immune response, and consequent facilitation of viral replication. Taken together, the FRET and SG dual-based system exhibits a promising potential in the screening for inhibitors of viral proteases that cleave G3BP1.

5

Sanachai, Kamonpan, Tuanjai Somboon, Patcharin Wilasluck, Peerapon Deetanya, Peter Wolschann, Thierry Langer, Vannajan Sanghiran Lee, Kittikhun Wangkanont, Thanyada Rungrotmongkol, and Supot Hannongbua. "Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening." PLOS ONE 17, no. 6 (June 30, 2022): e0269563. http://dx.doi.org/10.1371/journal.pone.0269563.

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SARS-CoV-2 causes the current global pandemic coronavirus disease 2019. Widely-available effective drugs could be a critical factor in halting the pandemic. The main protease (3CLpro) plays a vital role in viral replication; therefore, it is of great interest to find inhibitors for this enzyme. We applied the combination of virtual screening based on molecular docking derived from the crystal structure of the peptidomimetic inhibitors (N3, 13b, and 11a), and experimental verification revealed FDA-approved drugs that could inhibit the 3CLpro of SARS-CoV-2. Three drugs were selected using the binding energy criteria and subsequently performed the 3CLpro inhibition by enzyme-based assay. In addition, six common drugs were also chosen to study the 3CLpro inhibition. Among these compounds, lapatinib showed high efficiency of 3CLpro inhibition (IC50 value of 35 ± 1 μM and Ki of 23 ± 1 μM). The binding behavior of lapatinib against 3CLpro was elucidated by molecular dynamics simulations. This drug could well bind with 3CLpro residues in the five subsites S1’, S1, S2, S3, and S4. Moreover, lapatinib’s key chemical pharmacophore features toward SAR-CoV-2 3CLpro shared important HBD and HBA with potent peptidomimetic inhibitors. The rational design of lapatinib was subsequently carried out using the obtained results. Our discovery provides an effective repurposed drug and its newly designed analogs to inhibit SARS-CoV-2 3CLpro.

6

Glab-ampai, Kittirat, Kanasap Kaewchim, Thanatsaran Saenlom, Watayagorn Thepsawat, Kodchakorn Mahasongkram, Nitat Sookrung, Wanpen Chaicumpa, and Monrat Chulanetra. "Human Superantibodies to 3CLpro Inhibit Replication of SARS-CoV-2 across Variants." International Journal of Molecular Sciences 23, no. 12 (June 13, 2022): 6587. http://dx.doi.org/10.3390/ijms23126587.

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Broadly effective and safe anti-coronavirus agent is existentially needed. Major protease (3CLpro) is a highly conserved enzyme of betacoronaviruses. The enzyme plays pivotal role in the virus replication cycle. Thus, it is a good target of a broadly effective anti-Betacoronavirus agent. In this study, human single-chain antibodies (HuscFvs) of the SARS-CoV-2 3CLpro were generated using phage display technology. The 3CLpro-bound phages were used to infect Escherichia coli host for the production the 3CLpro-bound HuscFvs. Computerized simulation was used to guide the selection of the phage infected-E. coli clones that produced HuscFvs with the 3CLpro inhibitory potential. HuscFvs of three phage infected-E. coli clones were predicted to form contact interface with residues for 3CLpro catalytic activity, substrate binding, and homodimerization. These HuscFvs were linked to a cell-penetrating peptide to make them cell-penetrable, i.e., became superantibodies. The superantibodies blocked the 3CLpro activity in vitro, were not toxic to human cells, traversed across membrane of 3CLpro-expressing cells to co-localize with the intracellular 3CLpro and most of all, they inhibited replication of authentic SARS-CoV-2 Wuhan wild type and α, β, δ, and Omicron variants that were tested. The superantibodies should be investigated further towards clinical application as a safe and broadly effective anti-Betacoronavirus agent.

7

Ye, Gang, Xiaowei Wang, Xiaohan Tong, Yuejun Shi, Zhen F. Fu, and Guiqing Peng. "Structural Basis for Inhibiting Porcine Epidemic Diarrhea Virus Replication with the 3C-Like Protease Inhibitor GC376." Viruses 12, no. 2 (February 21, 2020): 240. http://dx.doi.org/10.3390/v12020240.

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Porcine epidemic diarrhea virus (PEDV), being highly virulent and contagious in piglets, has caused significant damage to the pork industries of many countries worldwide. There are no commercial drugs targeting coronaviruses (CoVs), and few studies on anti-PEDV inhibitors. The coronavirus 3C-like protease (3CLpro) has a conserved structure and catalytic mechanism and plays a key role during viral polyprotein processing, thus serving as an appealing antiviral drug target. Here, we report the anti-PEDV effect of the broad-spectrum inhibitor GC376 (targeting 3Cpro or 3CLpro of viruses in the picornavirus-like supercluster). GC376 was highly effective against the PEDV 3CLpro and exerted similar inhibitory effects on two PEDV strains. Furthermore, the structure of the PEDV 3CLpro in complex with GC376 was determined at 1.65 Å. We elucidated structural details and analyzed the differences between GC376 binding with the PEDV 3CLpro and GC376 binding with the transmissible gastroenteritis virus (TGEV) 3CLpro. Finally, we explored the substrate specificity of PEDV 3CLpro at the P2 site and analyzed the effects of Leu group modification in GC376 on inhibiting PEDV infection. This study helps us to understand better the PEDV 3CLpro substrate specificity, providing information on the optimization of GC376 for development as an antiviral therapeutic against coronaviruses.

8

Chen, Chia-Nan, Coney P. C. Lin, Kuo-Kuei Huang, Wei-Cheng Chen, Hsin-Pang Hsieh, Po-Huang Liang, and John T. A. Hsu. "Inhibition of SARS-CoV 3C-like Protease Activity by Theaflavin-3,3'-digallate (TF3)." Evidence-Based Complementary and Alternative Medicine 2, no. 2 (2005): 209–15. http://dx.doi.org/10.1093/ecam/neh081.

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SARS-CoV is the causative agent of severe acute respiratory syndrome (SARS). The virally encoded 3C-like protease (3CLPro) has been presumed critical for the viral replication of SARS-CoV in infected host cells. In this study, we screened a natural product library consisting of 720 compounds for inhibitory activity against 3CLPro. Two compounds in the library were found to be inhibitive: tannic acid (IC50 = 3 µM) and 3-isotheaflavin-3-gallate (TF2B) (IC50 = 7 µM). These two compounds belong to a group of natural polyphenols found in tea. We further investigated the 3CLPro-inhibitory activity of extracts from several different types of teas, including green tea, oolong tea, Puer tea and black tea. Our results indicated that extracts from Puer and black tea were more potent than that from green or oolong teas in their inhibitory activities against 3CLPro. Several other known compositions in teas were also evaluated for their activities in inhibiting 3CLPro. We found that caffeine, (—)-epigallocatechin gallte (EGCg), epicatechin (EC), theophylline (TP), catechin (C), epicatechin gallate (ECg) and epigallocatechin (EGC) did not inhibit 3CLPro activity. Only theaflavin-3,3′-digallate (TF3) was found to be a 3CLPro inhibitor. This study has resulted in the identification of new compounds that are effective 3CLPro inhibitors.

9

Rana, Shiwani, Prateek Kumar, Anchal Sharma, Sanjay Sharma, Rajanish Giri, and Kalyan S. Ghosh. "Identification of Naturally Occurring Antiviral Molecules for SARS-CoV-2 Mitigation." Open COVID Journal 1, no. 1 (June 10, 2021): 38–46. http://dx.doi.org/10.2174/2666958702101010038.

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Aim: This study aimed to virtually screen the naturally occurring antiviral molecules for SARS-CoV-2 mitigation based on multiple molecular targets using docking and molecular dynamics simulations. Background: The coronavirus catastrophe (COVID-19) caused by a novel strain of coronavirus (SARS-CoV-2) has turned the world upside down at an unprecedented level and has been declared a pandemic by the World Health Organization. It has resulted in a huge number of infections as well as fatalities due to severe lower respiratory tract sickness. Objective: The objective of this study was the identification of inhibitors against the crucial molecular targets linked with viral infection caused by SARS-CoV-2. Materials and Methods: In silico screening of twenty naturally occurring antiviral molecules was performed using the Autodock docking tool. Further, molecular dynamics (MD) simulations were performed on the most stable docked complex between cysteine-like protease or 3CL protease (3CLpro) and the best-identified inhibitor (bilobetin). Results: 3CLpros is one of the very important molecular targets as it is involved in the replication process of the virus. In the present study, we have initially investigated the inhibitory potential of naturally occurring antiviral molecules against the activity of main viral protease (3CLpro) to put a halt to viral replication. The investigation had been carried out through docking of the molecules with 3CLpro. Based on the results, the three most potential molecules (bilobetin, ginkgetin and sciadopitysin) have been screened. Further, these molecules were subjected to checking their activity on other molecular targets like papain-like protease (PLpro), spike protein S1, RNA dependent RNA polymerase (RdRp), and Angiotensin-Converting Enzyme 2 (ACE2) receptor. In addition to 3CLpro inhibition, ginkgetin was also predicted as an inhibitor of PLpro. However, none of these three compounds was found to be effective on the rest of the molecular targets. Molecular Dynamics (MD) simulations of the most stable docked complex between 3CLpro and its best inhibitor (bilobetin) confirmed notable conformational stability of the docked complex under a dynamic state. Conclusion: Bilobetin alone or a combination of bilobetin and ginkgetin may be used to impede viral replication. These observations are solely based on the results from blind docking with protein molecules and need to be further corroborated with experimental results.

10

Wu, Jing, Bo Feng, Li-Xin Gao, Chun Zhang, Jia Li, Da-Jun Xiang, Yi Zang, and Wen-Long Wang. "Synthesis and Biochemical Evaluation of 8H-Indeno[1,2-d]thiazole Derivatives as Novel SARS-CoV-2 3CL Protease Inhibitors." Molecules 27, no. 10 (May 23, 2022): 3359. http://dx.doi.org/10.3390/molecules27103359.

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The COVID-19 pandemic caused by SARS-CoV-2 is a global burden on human health and economy. The 3-Chymotrypsin-like cysteine protease (3CLpro) becomes an attractive target for SARS-CoV-2 due to its important role in viral replication. We synthesized a series of 8H-indeno[1,2-d]thiazole derivatives and evaluated their biochemical activities against SARS-CoV-2 3CLpro. Among them, the representative compound 7a displayed inhibitory activity with an IC50 of 1.28 ± 0.17 μM against SARS-CoV-2 3CLpro. Molecular docking of 7a against 3CLpro was performed and the binding mode was rationalized. These preliminary results provide a unique prototype for the development of novel inhibitors against SARS-CoV-2 3CLpro.

Більше джерел

Дисертації з теми "3CLpro":

1

Brier, Lucile. "Conception d'une stratégie de découverte de composés antiviraux contre les coronavirus : du criblage à l'optimisation d'inhibiteurs de la protéase 3CL du SARS-CoV-2." Electronic Thesis or Diss., Université de Lille (2022-....), 2022. http://www.theses.fr/2022ULILS031.

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Les coronavirus sont des virus à ARN provoquant des maladies respiratoires, entériques, hépatiques et neurologiques de gravité variable chez différentes espèces, dont l'Homme. Parmi eux, sept peuvent infecter l'Homme. Les souches HCoV-OC43, HCoV-NL63, HCoV-229E et HCoV-HKU1 entraînent des infections légères des voies respiratoires. Le SARS-CoV, le MERS-CoV et le SARS-CoV-2, potentiellement mortels, ont quant à eux été à l'origine de pandémies. Aujourd'hui, le SARS-CoV-2 circule toujours mais la stratégie vaccinale a permis de réduire significativement les risques d'hospitalisation et de décès. Également, le premier médicament antiviral spécifique a été autorisé sur le marché (Paxlovid™). Néanmoins, les coronavirus sont des virus présentant un taux de mutation et de recombinaison élevé, la probabilité de faire face à de nouvelles épidémies est donc très forte. Il est ainsi nécessaire de découvrir de nouvelles thérapies pour traiter la COVID-19 mais aussi anticiper et prévenir les prochaines épidémies. Grâce à son rôle essentiel dans le cycle de réplication virale des coronavirus et son absence d'homologue chez l'Homme, la protéase virale 3CL est une cible prometteuse dans le développement de composés à visée anticoronavirale. De plus, cette protéase est remarquablement conservée entre les espèces de coronavirus. La 3CLpro est donc une cible intéressante pour la conception d'antiviraux à large spectre capables de lutter contre le SARS-CoV-2 mais également contre les potentiels coronavirus émergents. Ainsi, l'objectif de ce travail de thèse était de mettre en place une stratégie permettant de découvrir de nouveaux inhibiteurs non peptidomimétiques de la 3CLpro du SARS-CoV-2 à la fois puissants, sélectifs et capables d'exercer une pan-inhibition sur les autres espèces de coronavirus. La première partie de ce projet de thèse a consisté à mettre au point et réaliser un criblage à haut débit sur la protéase 3CL du SARS-CoV-2, ce qui a permis d'identifier plusieurs séries chimiques d'intérêt. La suite de ce travail a porté sur l'optimisation de deux séries chimiques, des inhibiteurs covalents réversibles pour la première et non covalents pour la deuxième, dont les chémotypes n'ont pas été décrits sur la protéase 3CL. Dans ces deux séries chimiques, plus de 90 analogues ont été synthétisés dans le but d'améliorer la puissance sur la cible et d'établir des relations structure-activité. Les propriétés physico-chimiques et ADME in vitro, le mode de liaison à la cible, la sélectivité vis-à-vis de protéases humaines, l'inhibition des 3CLpro d'autres coronavirus et l'activité antivirale in cellulo ont été étudiés
Coronaviruses are RNA viruses causing respiratory, enteric, hepatic and neurological diseases of varying severity in different species, including humans. Among them, seven can infect humans. HCoV-OC43, HCoV-NL63, HCoV-229E, and HCoV-HKU1 strains cause mild respiratory tract infections. SARS-CoV, MERS-CoV, and SARS-CoV-2 are potentially fatal and have caused major outbreaks. Today, SARS-CoV-2 is still circulating but the vaccine strategy has significantly reduced the risks of hospitalization and death. Also, the first specific antiviral drug has been authorized on the market (Paxlovid™). Nevertheless, coronaviruses are viruses with a high mutation and recombination rate, therefore the probability of facing new epidemics is very high. Thus, there is a need to discover new therapies to treat COVID-19 but also to anticipate and prevent future epidemics. Thanks to its essential role in the viral replication cycle of coronaviruses and the lack of human homolog, the viral protease 3CL is a promising target for the development of anti-coronaviral compounds. Moreover, this protease is remarkably conserved among coronavirus species. The 3CLpro is then an interesting target for the design of broad-spectrum antivirals able to fight against SARS-CoV-2 but also against potential emerging coronaviruses. Thus, the objective of this thesis work was to develop a strategy to discover new non-peptidomimetic inhibitors of the 3CLpro of SARS-CoV-2 that are potent, selective and capable of exerting pan-inhibition on other coronavirus species. The first part of this thesis project consisted of developing and performing a high-throughput screening on the SARS-CoV-2 3CL protease, allowing the identification of several chemical series of interest. Further work focused on the optimization of two chemical series, reversible covalent inhibitors for the first one and non-covalent for the second one, whose chemotypes have not been described on the 3CL protease. In these two chemical series, more than 90 analogues have been synthesized with the aim of improving the potency on the target and establishing structure-activity relationships. Physicochemical and ADME properties in vitro, binding mode, selectivity towards human proteases, inhibition of 3CLpro from other coronaviruses and in cellulo antiviral activity were studied

Частини книг з теми "3CLpro":

1

Zhang, Jiapu. "3C-Like Protease (3CLpro)." In Springer Series in Biophysics, 33–159. Cham: Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-36773-1_2.

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2

Zhang, Jiapu. "3CLpro Binding with N3/Lopinavir/Ritonavir." In Springer Series in Biophysics, 457–77. Cham: Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-36773-1_15.

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3

Sims, A. C., X. T. Lu, and M. R. Denison. "Expression, Purification, and Activity of Recombinant MHV-A59 3CLpro." In Advances in Experimental Medicine and Biology, 129–34. Boston, MA: Springer US, 1998. http://dx.doi.org/10.1007/978-1-4615-5331-1_17.

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4

Zhang, Jiapu. "3CLpro Dimer Binding with 7 HIV Inhibitors and Others." In Springer Series in Biophysics, 479–509. Cham: Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-36773-1_16.

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5

Hamill, Pamela, Martin Richer, Derek Hudson, Hongyan Xu, and François Jean. "Novel Blue- and Red-Shifted Internally Quenched Fluorogenic Substrates for Continuous Monitoring of SARS-CoV 3CLpro." In Understanding Biology Using Peptides, 403–4. New York, NY: Springer New York, 2006. http://dx.doi.org/10.1007/978-0-387-26575-9_167.

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6

Jayakumar, Manju Nidagodu, Jisha Pillai U., Moksha Mehta, Karanveer Singh, Eldhose Iype, and Mainak Dutta. "Identification of Potential Inhibitors Against SARS-CoV-2 3CLpro, PLpro, and RdRP Proteins: An In-Silico Approach." In Advances in Computational Modeling and Simulation, 85–112. Singapore: Springer Singapore, 2022. http://dx.doi.org/10.1007/978-981-16-7857-8_8.

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7

"Peptidomimetic and Peptide-Derived Against 3CLpro from Coronaviruses." In Pharmaceuticals for Targeting Coronaviruses, edited by Paulo Fernando da Silva Santos-Júnior, João Xavier de Araújo-Júnior, and Edeildo Ferreira da Silva-Júnior, 158–88. BENTHAM SCIENCE PUBLISHERS, 2022. http://dx.doi.org/10.2174/9789815051308122010007.

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8

Hosseini, Fatemeh, Mehrdad Azin, Hamideh Ofoghi, and Tahereh Alinejad. "Evaluation of Drug Repositioning by Molecular Docking of Pharmaceutical Resources to Identification of Potential SARS-CoV-2 Viral Inhibitors." In Drug Repurposing - Molecular Aspects and Therapeutic Applications [Working Title]. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.101395.

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Unfortunately, to date, there is no approved specific antiviral drug treatment against COVID-19. Due to the costly and time-consuming nature of the de novo drug discovery and development process, in recent days, the computational drug repositioning method has been highly regarded for accelerating the drug-discovery process. The selection of drug target molecule(s), preparation of an approved therapeutics agent library, and in silico evaluation of their affinity to the subjected target(s) are the main steps of a molecular docking-based drug repositioning process, which is the most common computational drug re-tasking process. In this chapter, after a review on origin, pathophysiology, molecular biology, and drug development strategies against COVID-19, recent advances, challenges as well as the future perspective of molecular docking-based drug repositioning for COVID-19 are discussed. Furthermore, as a case study, the molecular docking-based drug repurposing process was planned to screen the 3CLpro inhibitor(s) among the nine Food and Drug Administration (FDA)-approved antiviral protease inhibitors. The results demonstrated that Fosamprenavir had the highest binding affinity to 3CLpro and can be considered for more in silico, in vitro, and in vivo evaluations as an effective repurposed anti-COVID-19 drug.

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Ramos Tayt-Sohn, Victória. "Preparação in silico do alvo molecular 3Clpro do SARS-CoV-2." In Ciência Brasileira: Múltiplos olhares - Medicina, Saúde e Prevenção Volume 02. 2nd ed. Brasil: Even3 Publicações, 2023. http://dx.doi.org/10.29327/cb-medicina-saude-e-prevencao-2.599858.

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10

Torawane, Sarika Daulatrao, and Sarika Torwane. "Therapeutic Potential of Medicinal Plants in the Management and Treatment of Severe Acute Respiratory Syndrome 2 (SARS CoV-2 [COVID-19])." In Exploring Complementary and Alternative Medicinal Products in Disease Therapy, 225–67. IGI Global, 2023. http://dx.doi.org/10.4018/978-1-7998-4120-3.ch010.

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Severe Acute Respiratory Syndrome 2 (SARS CoV-2 [COVID-19]) is a single-strand RNA virus with numerous structural proteins that facilitate entry into the host and assist in virus replication. The rapid transmission of COVID-19 amongst disparate demographics in the world is alarming and of immediate global concern. As of November 2022, COVID-19 mortality and morbidity stood at 6.6 million and 638 million persons, respectively. Literature expounds the promise of medicinal plants in the prevention, management, and treatment of certain diseases and comorbidities. Natural products may find utility in providing relief to COVID-19 patients exhibiting mild to severe symptomatology. Natural remedies are safe and possess a low toxicity profile when compared to synthetic drugs. Tinospora cordifolia (Giloy), Withania somnifera (Ashwagandha), and Dashamula, etc. are some of the medicinal plants believed to be safe and effective in the treatment of COVID-19. Phytochemical compounds isolated from these plants show promising therapeutic indications against coronavirus by inhibiting Mpro or 3CLpro proteins.

Тези доповідей конференцій з теми "3CLpro":

1

Mondal, Kushal, and Sowmya Kamath S. "QSAR Classification Models for Predicting 3CLPro-protease Inhibitor Activity." In 2021 IEEE 4th International Conference on Computing, Power and Communication Technologies (GUCON). IEEE, 2021. http://dx.doi.org/10.1109/gucon50781.2021.9573896.

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2

Фомина, А. Д., та Д. И. Осолодкин. "РАЗРАБОТКА МЕТОДА АНСАМБЛЕВОГО ДОКИНГА ИНГИБИТОРОВ ПРОТЕАЗЫ 3CLPRO SARS-COV-2". У MedChem-Russia 2021. 5-я Российская конференция по медицинской химии с международным участием «МедХим-Россия 2021». Издательство Волгоградского государственного медицинского университета, 2021. http://dx.doi.org/10.19163/medchemrussia2021-2021-322.

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3

Lin, Xiaoli, Xuan Liu, and Xiaolong Zhang. "Anti-3CLpro Molecular Design Based on the Model Constrained by Specific DTIs." In 2023 IEEE International Conference on Bioinformatics and Biomedicine (BIBM). IEEE, 2023. http://dx.doi.org/10.1109/bibm58861.2023.10385660.

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4

Semenov, V. A., and L. B. Krivdin. "BENCHMARK CALCULATIONS OF 1H AND 13C NMR CHEMICAL SHIFTS IN THE SERIES OF NATURAL CANDIDATES AGAINST 3CLPRO OF SARS COV-2." In MedChem-Russia 2021. 5-я Российская конференция по медицинской химии с международным участием «МедХим-Россия 2021». Издательство Волгоградского государственного медицинского университета, 2021. http://dx.doi.org/10.19163/medchemrussia2021-2021-435.

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5

Lan, Yuhao. "A Comparative Study of the Inhibitory Effects of Rheum palmatum L. and Isatis Indigotica Root, on 3CLpro from SARS-CoV-2 Using Both Cell-based and Cell-free Assay Models." In ICBET '21: 2021 11th International Conference on Biomedical Engineering and Technology. New York, NY, USA: ACM, 2021. http://dx.doi.org/10.1145/3460238.3461671.

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