scholarly journals Rational Design of Hybrid SARS-CoV-2 Main Protease Inhibitors Guided by the Superimposed Cocrystal Structures with the Peptidomimetic Inhibitors GC-376, Telaprevir, and Boceprevir

2021 ◽  
Author(s):  
Zilei Xia ◽  
Michael Sacco ◽  
Yanmei Hu ◽  
Chunlong Ma ◽  
Xiangzhi Meng ◽  
...  
Keyword(s):  
Protease Inhibitors ◽  
Rational Design ◽  
Main Protease ◽  
Peptidomimetic Inhibitors

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

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 Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases

2020 ◽  
Author(s):  
Michael Westberg ◽  
Yichi Su ◽  
Xinzhi Zou ◽  
Lin Ning ◽  
Brett Hurst ◽  
...  
Keyword(s):  
Protease Inhibitors ◽  
Drug Target ◽  
Rational Design ◽  
Potential Treatment ◽  
New Class ◽  
Virus Life Cycle ◽  
Main Protease ◽  
Backbone Conformation ◽  
Hcv Protease ◽  
Major Drug

ABSTRACTThe coronavirus main protease, Mpro, is a key protein in the virus life cycle and a major drug target. Based on crystal structures of SARSCoV2 Mpro complexed with peptidomimetic inhibitors, we recognized a binding characteristic shared with proline-containing inhibitors of hepatitis C virus protease. Initial tests showed that this subclass of HCV protease inhibitors indeed exhibited activity against Mpro. Postulating a benefit for a preorganized backbone conformation, we designed new ketoamide-based Mpro inhibitors based on central proline rings. One of the designed compounds, ML1000, inhibits Mpro with low-nanomolar affinity and suppresses SARSCoV2 viral replication in human cells at sub-micromolar concentrations. Our findings identify ML1000 as a promising new pre-organized scaffold for the development of anti-coronavirus drugs.

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 Rational design of potent anti-COVID-19 main protease drugs: An extensive multi-spectrum in silico approach

2021 ◽  
Vol 330 ◽  
pp. 115636
Author(s):  
Sajjad Ahmad ◽  
Yasir Waheed ◽  
Saba Ismail ◽  
Muzammil Hasan Najmi ◽  
Jawad Khaliq Ansari
Keyword(s):  
In Silico ◽  
Rational Design ◽  
Main Protease

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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