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Structure-Function Characteristics of SARS-CoV-2 Proteases and Their Potential Inhibitors from Microbial Sources
2021
Microorganisms
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The SARS-CoV-2 viral proteases, 3-chymotrypsin-like protease (3CLpro) and papain-like cysteine protease (PLpro), have become the promising target to study due to their essential functions in spreading ...
Thus, we have compiled various reported literature in detail on the structures, functions of the SARS-CoV-2 proteases, and potential inhibitors from microbial sources as assistance to other researchers ...
We thank all members of BRI Protein Group for their critical reading on this manuscript.
Conflicts of Interest: The authors declare no conflict of interest. ...
doi:10.3390/microorganisms9122481
pmid:34946083
pmcid:PMC8706127
fatcat:dtl3fam36bg5hpm5q63kvhtlzq
Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods
2020
Acta Pharmaceutica Sinica B
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Structure and screening results of important targets such as 3-chymotrypsin-like protease (3CLpro), Spike, RNA-dependent RNA polymerase (RdRp), and papain like protease (PLpro) were discussed in detail ...
Possible targets of these compounds and potential drugs acting on a certain target were predicted. ...
Acknowledgments We acknowledge support from National Mega-project for Innovative Drugs (grant number
Conflict of interests The authors claim that the researchers in this study have no conflict of interest ...
doi:10.1016/j.apsb.2020.02.008
pmid:32292689
pmcid:PMC7102550
fatcat:ifc3e3xlcncati5tvg7amowtcm
Molecular Docking, Drug-Likeness and ADMET Analysis of Potential Inhibitors (Ligands) from Carica papaya Against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)
2020
Saudi Journal of Medicine
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Main protease or 3-chymotrypsin-like protease (3CLpro) and Papain-like protease (PLpro). ...
The current in silico study was performed to predict the possibility of 7 phytochemicals from Carica papaya as potential inhibitors of Covid-19 proteases and RNA dependent RNA polymerase. ...
ACKNOWLEDGMENTS The authors acknowledge the assistance of Faculty of clinical Sciences, College of medicine and Health Sciences, Federal university Dutse, Institute of Bioinformatics and Medical Engineering ...
doi:10.36348/sjm.2020.v05i05.002
fatcat:uugsu3xzyrgtbpbaje4bxixzwq
Human coronaviruses and therapeutic drug discovery
2021
Infectious Diseases of Poverty
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However, well-designed high-quality studies are needed to further study the effectiveness and safety of these potential drugs so as to provide valid recommendations for better control of the COVID-19 pandemic ...
Although HCoV-specific drugs are still lacking, many potent targets for drug discovery are being explored, and many vigorously designed clinical trials are being carried out in an orderly manner. ...
L-GS and Z-YL designed the study and revised the manuscript. All authors read and approved the final manuscript. ...
doi:10.1186/s40249-021-00812-9
pmid:33726861
pmcid:PMC7962087
fatcat:rjb4sonbazg3ldq33illn62cnm
Molecular targets and system biology approaches for drug repurposing against SARS-CoV-2
2020
Bulletin of the National Research Centre
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There is the urgent need of more studies to identify the novel drug targets and the drug candidates against it to handle the situation. ...
Conclusion This review provides important insights of various drug targets and the network analysis tools to young bioinformaticians and will help in creating pace to the drug repurposing strategy for ...
Many of these proteins, RdRp, helicase, 3CLpro and PLpro, are et al. ...
doi:10.1186/s42269-020-00444-3
pmid:33230386
pmcid:PMC7675379
fatcat:ec5cg5uxnjhohgll7vbjsj334a
Structure-based drug designing of naphthalene based SARS-CoV PLpro inhibitors for the treatment of COVID-19
2020
Heliyon
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In the current investigation, an attempt was made to design potential SARS-CoV PLpro inhibitors containing naphthalene and 3,4-dihydro-2H-pyran moieties connected via -NHCO- linker. ...
Docking simulations confirmed strong binding affinity and inhibition potential of the designed ligands against the receptor SARS CoV-2 Papain-like protease (PLpro). ...
Acknowledgements The author would like to thank the Management, The Oxford Group of institutions for their support and providing the necessary facilities to conduct this study. ...
doi:10.1016/j.heliyon.2020.e05558
pmid:33251371
pmcid:PMC7679114
fatcat:etbyvfvpj5cplhoorcev4edl4m
Binding of SARS-CoV Covalent Non-Covalent Inhibitors to the SARS-CoV-2 Papain-Like Protease and Ovarian Tumor Domain Deubiquitinases
2021
Biomolecules
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Here, we have used representatives of the Ovarian Tumor Domain deubiquitinase family OTUB1 and OTUB2 along with the PLpro of SARS-CoV-2 to validate and rationalize the binding of inhibitors from previous ...
The covalent and non-covalent docking plus subsequent MD refinement of known SARS-CoV inhibitors into DUBs and the SARS-CoV-2 PLpro point out a possible approach to target the PLpro cysteine protease from ...
Data Availability Statement: The data presented in this study are available in the article and Supplementary Materials.
Conflicts of Interest: The authors declare no conflict of interest. ...
doi:10.3390/biom11060802
pmid:34071582
fatcat:ujh4otam3ba4baethhzoo5ukiu
qNMR quantification and in silico analysis of isobrucein B and neosergeolide from Picrolemma sprucei as potential inhibitors of SARS-CoV-2 protease (3CLpro) and RNA-dependent RNA polymerase (RdRp) and pharmacokinetic and toxicological properties
2021
Research, Society and Development
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The results of the docking analysis, based on the crystallized structures of RdRp and 3CLpro, indicated that isobrucein B and neosergeolide are potential inhibitors of the two proteins evaluated, as well ...
3CLpro and RdRp targets of SARS-CoV-2 through in silico approaches. ...
de Nível Superior -CAPES and the Programa de Pós-graduação em Inovação Farmacêutica of UFAM and Central Analítica at UFAM for the use of its infrastructure, its financial support and internships. ...
doi:10.33448/rsd-v10i16.23220
fatcat:hbdxt26tlnfilmkal7c26ltyg4
Plant‐derived chemicals as potential inhibitors of SARS‐CoV ‐2 main protease ( 6LU7 ), a virtual screening study
2021
Phytotherapy Research
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Herein, we suggest several phytochemicals as the inhibitors of the main protease of SARS-CoV-2 that could be used in the fight against COVID-19. ...
SARS-CoV-2 has caused millions of infections and more than 700,000 deaths. ...
We performed molecular docking on more than 2000 phytochemicals, and we found 10 novel compounds to serve as inhibitors of 3CLpro protein. ...
doi:10.1002/ptr.7041
pmid:33759279
fatcat:jfteytc2wffv3gpo6zmevwheui
Molecular docking studies, molecular dynamics and ADME/tox reveal therapeutic potentials of STOCK1N-69160 against papain-like protease of SARS-CoV-2
2020
Molecular diversity
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) butanamido) propanoic acid hydrochloride] has been proposed as a novel inhibitor against COVID-19 PLpro. ...
Papain-like protease (PLpro) of the viral polyproteins is essential for maturation and infectivity of the virus, making it one of the prime targets explored for SARS-CoV-2 drug design. ...
The author(s) received no financial support for the research, authorship and/or publication of this article. ...
doi:10.1007/s11030-020-10151-w
pmid:33201386
pmcid:PMC7670485
fatcat:5k2flv7tlrdnhl52t5iqmfmxgi
Overview of Targets and Potential Drugs of SARS-CoV-2 According to the Viral Replication
2020
Journal of Proteome Research
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The inhibitors of the virus entry to cells and RdRp, such as Arbidol, remdesivir, favipiravir, EIDD-2081, and ribavirin, are in clinical trials, while most of the protease inhibitors are mainly calculated ...
We searched drugs and response measures for SARS-CoV-2 in the PubMed database, and then updated the potential targets and therapeutic drugs from the perspective of the viral replication cycle. ...
drug against SARS-CoV-2. 56 Moreover, molecular docking study is designed to find drugs suppressing TMPRSS2, and a recent study identified four potential inhibitors against TMPRSS2: drugs Rubitecan and ...
doi:10.1021/acs.jproteome.0c00526
pmid:33347311
pmcid:PMC7770889
fatcat:viutamm7obem3ii4u3bclwkjw4
Discovery of baicalin and baicalein as novel, natural product inhibitors of SARS-CoV-2 3CL protease in vitro
[article]
2020
bioRxiv
pre-print
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Baicalin and baicalein were identified as the first non-covalent, non-peptidomimetic inhibitors of SARS-CoV-2 3CLpro and exhibited potent antiviral activities in a cell-based system. ...
Remarkably, the binding mode of baicalein with SARS-CoV-2 3CLpro determined by X-ray protein crystallography is distinctly different from those of known inhibitors. ...
We thank LetPub (www.letpub.com) for its linguistic assistance during the preparation of this manuscript.
Funding ...
doi:10.1101/2020.04.13.038687
fatcat:rcxpue67lnce7kexineupkxqf4
Reconstruction of the unbinding pathways of noncovalent SARS-CoV and SARS-CoV-2 3CLpro inhibitors using unbiased molecular dynamics simulations
2022
PLoS ONE
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The unbinding pathways of two SARS-CoV and SARS-CoV-2 3CLpro noncovalent inhibitors with the PDB IDs: 3V3M, 4MDS, 6W63, 5RF7 were explored from a comparative perspective using unbiased molecular dynamics ...
Although many covalent and noncovalent inhibitors have been designed to inhibit this molecular target, none have gained FDA approval as a drug. ...
Based on the substrate specificity of 3CLpro, peptidomimetic inhibitors were designed as the first protease inhibitors generation [12] . ...
doi:10.1371/journal.pone.0263251
pmid:35139108
pmcid:PMC8827461
fatcat:6zwpqrxbofdpvcgygq6h5di7pe
Molecular targets for COVID-19 drug development: Enlightening Nigerians about the pandemic and future treatment
2020
Biosafety and Health
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It was reviewed that therapeutics targeting SARS-CoV-2 binding to ACE2 receptor, viral RNA synthesis and replication, 3CLpro, RdRp, and helicase will play a crucial role in the development of treatment ...
However, as patient management and drug repositioning are taking place, it is imperative to identify other promising targets used by SARS-CoV-2 to establish infection, to develop novel therapeutics. ...
Interestingly, maturation of nsp's is directly mediated by 3CLpro, and the life cycle of the virus depends on the maturation of 3CLpro. ...
doi:10.1016/j.bsheal.2020.07.002
pmid:32838282
pmcid:PMC7343650
fatcat:5g7izwpysne2ple3ooucfkkksi
Structure-Based Design, Synthesis, and Biological Evaluation of a Series of Novel and Reversible Inhibitors for the Severe Acute Respiratory Syndrome−Coronavirus Papain-Like Protease
2009
Journal of Medicinal Chemistry
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We describe here the design, synthesis, molecular modeling, and biological evaluation of a series of small molecule, nonpeptide inhibitors of SARS-CoV PLpro. ...
Upon the basis of the X-ray crystal structure of inhibitor 24-bound to SARS-CoV PLpro, a drug design template was created. ...
Supporting Information Available: HRMS and HPLC data of inhibitors and a stereoview of the X-ray structure of inhibitor 24-bound SARS-CoV PLpro. ...
doi:10.1021/jm900611t
pmid:19645480
pmcid:PMC3148848
fatcat:edjyszxjwjbfpdcjsckudv4c6m
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