Antiviral agents against COVID-19: structure-based design of specific peptidomimetic inhibitors of SARS-CoV-2 main protease

RSC Advances ◽  
2020 ◽  
Vol 10 (66) ◽  
pp. 40244-40263
Author(s):  
Vladimir Frecer ◽  
Stanislav Miertus
Keyword(s):  
Protease Inhibitors ◽  
Antiviral Agents ◽  
Main Protease ◽  
Peptidomimetic Inhibitors

Structure-based design of SARS-CoV-2 main protease inhibitors identified hydantoin, benzothiazine and cresol moieties as promising residues of new peptidomimetic inhibitors.

scholarly journals Protease Inhibitors as Antiviral Agents

1998 ◽  
Vol 11 (4) ◽  
pp. 614-627 ◽  
Author(s):  
A. K. Patick ◽  
K. E. Potts
Keyword(s):  
Protease Inhibitors ◽  
Viral Infections ◽  
Critical Role ◽  
Antiviral Agents ◽  
Antiviral Agent ◽  
Structural Proteins ◽  
Viral Protease ◽  
Virus Particles ◽  
Viral Proteases ◽  
Viral Polyprotein

SUMMARY Currently, there are a number of approved antiviral agents for use in the treatment of viral infections. However, many instances exist in which the use of a second antiviral agent would be beneficial because it would allow the option of either an alternative or a combination therapeutic approach. Accordingly, virus-encoded proteases have emerged as new targets for antiviral intervention. Molecular studies have indicated that viral proteases play a critical role in the life cycle of many viruses by effecting the cleavage of high-molecular-weight viral polyprotein precursors to yield functional products or by catalyzing the processing of the structural proteins necessary for assembly and morphogenesis of virus particles. This review summarizes some of the important general features of virus-encoded proteases and highlights new advances and/or specific challenges that are associated with the research and development of viral protease inhibitors. Specifically, the viral proteases encoded by the herpesvirus, retrovirus, hepatitis C virus, and human rhinovirus families are discussed.

scholarly journals Bacillus species; a potential source of anti-SARS-CoV-2 main protease inhibitors

2021 ◽  
pp. 1-11
Author(s):  
Sadia Alam ◽  
Shahida Sadiqi ◽  
Maimoona Sabir ◽  
Sobia Nisa ◽  
Sajjad Ahmad ◽  
...  
Keyword(s):  
Protease Inhibitors ◽  
Bacillus Species ◽  
Potential Source ◽  
Main Protease

scholarly journals Repurposing of renin inhibitors as SARS-COV-2 main protease inhibitors: A computational study

Virology ◽  
2021 ◽  
Vol 554 ◽  
pp. 48-54
Author(s):  
Rana H. Refaey ◽  
Mohamed K. El-Ashrey ◽  
Yassin M. Nissan
Keyword(s):  
Protease Inhibitors ◽  
Computational Study ◽  
Renin Inhibitors ◽  
Main Protease

scholarly journals From genomes to molecular dynamics – A bottom up approach in extrication of SARS CoV-2 main protease inhibitors

2021 ◽  
Vol 18 ◽  
pp. 100156
Author(s):  
S. Aishwarya ◽  
K. Gunasekaran ◽  
R. Sagaya Jansi ◽  
G. Sangeetha
Keyword(s):  
Molecular Dynamics ◽  
Protease Inhibitors ◽  
Bottom Up ◽  
Main Protease

scholarly journals Expedited Approach toward the Rational Design of Noncovalent SARS-CoV-2 Main Protease Inhibitors

2021 ◽  
Author(s):  
Naoya Kitamura ◽  
Michael Dominic Sacco ◽  
Chunlong Ma ◽  
Yanmei Hu ◽  
Julia Alma Townsend ◽  
...  
Keyword(s):  
Protease Inhibitors ◽  
Rational Design ◽  
Main Protease

scholarly journals Computer-aided identification of a series of novel ligands showing high potency as hepatitis C virus NS3/4A protease inhibitors

2021 ◽  
Vol 45 (1) ◽  
Author(s):  
Stephen Ejeh ◽  
Adamu Uzairu ◽  
Gideon Adamu Shallangwa ◽  
Stephen E. Abechi
Keyword(s):  
Hepatitis C Virus ◽  
Hepatitis C ◽  
Binding Energy ◽  
Protease Inhibitor ◽  
Protease Inhibitors ◽  
Antiviral Agents ◽  
High Potency ◽  
Direct Acting Antiviral ◽  
Direct Acting ◽  
Direct Acting Antiviral Agents

Abstract Background Hepatitis C virus (HCV) is a global medical condition that causes several life-threatening chronic diseases in the liver. The conventional interferon-free treatment regimens are currently in use by a blend of direct-acting antiviral agents (DAAs) aiming at the viral NS3 protease. However, major concerns may be the issue of DAA-resistant HCV strains and the limited availability to the DAAs due to their high price. Due to this crisis, the developments of a new molecule with high potency as an NS3/4A protease inhibitor of the hepatitis-C virus remain a high priority for medical research. This study aimed to use in-silico methods to identify high potent molecule as an NS3/4A protease inhibitor and investigating the binding energy of the identified molecule in comparison with approved direct-acting antiviral agents (Telaprevir, Simeprevir, and Voxilaprevir) through molecular docking. Results The model obtained by in-silico method have the following statistical records, coefficient of determination (r2) of 0.7704, cross-validation (q2LOO = 0.6914); external test set (r2(pred) = 0.7049) and Y-randomization assessment (cR2p = 0.7025). The results from the model were used to identify 12 new potential human HCV NS3/4A protease inhibitors, and it was observed that the identified molecule is well-fixed when docked with the receptor and was found to have the lowest binding energy of − 10.7, compared to approved direct-acting antiviral agents (Telaprevir, Simeprevir, and Voxilaprevir) with − 9.5, − 10.0, − 10.5 binding energy, respectively. Conclusion The binding affinity (− 10.7) of the newly identified molecule docked with 3D structures of HCV NS3/4a protease/helicase (PDB ID: 4A92) was found to be better than that of Telaprevir, Simeprevir, and Voxilaprevir (approved direct-acting antiviral agents) which are − 9.5, − 10.0, and − 10.5, respectively. Hence, a novel molecule was identified showing high potency as HCV NS3/4a protease inhibitors.

scholarly journals Fragment‐based in silico design of SARS CoV‐2 main protease inhibitors

2021 ◽  
Author(s):  
Sarfraz Ahmad ◽  
Muhammad Usman Mirza ◽  
Yean Kee Lee ◽  
Mamoona Nazir ◽  
Noorsaadah Abdul Rahman ◽  
...  
Keyword(s):  
Protease Inhibitors ◽  
In Silico ◽  
In Silico Design ◽  
Main Protease
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