An <i>in silico</i> discovery of potential 3CL protease inhibitors of SARS-CoV-2 based upon inactivation of the cysteine 145-Histidine 41 catalytic dyad-Reference-Cited by-同舟云学术

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An in silico discovery of potential 3CL protease inhibitors of SARS-CoV-2 based upon inactivation of the cysteine 145-Histidine 41 catalytic dyad

Published:2022-03-09 Issue:8 Volume:41 Page:3167-3186
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Mishra Bibhudutta¹,Ballaney Pranav¹,Saha Gourav¹,Shinde Akshay¹,Banerjee Subhadeep²,Thimmakondu Venkatesan S.³,Aduri Raviprasad¹^ORCID

Affiliation:

1. Department of Biological Sciences, Birla Institute of Technology and Science, Pilani K K Birla Goa campus, Zuarinagar, South Goa, Goa, India

2. Department of Chemistry, Birla Institute of Technology and Science, Pilani K K Birla Goa campus, Zuarinagar, South Goa, Goa, India

3. Department of Chemistry and Biochemistry, San Diego State University, San Diego, CA, USA

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2022.2047108

Reference33 articles.

1. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

2. Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors

3. A Trial of Lopinavir–Ritonavir in Adults Hospitalized with Severe Covid-19

4. Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

Cited by 3 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. In Silico Identification of Potential Inhibitors of the SARS-CoV-2 Main Protease among a PubChem Database of Avian Infectious Bronchitis Virus 3CLPro Inhibitors;Biomolecules;2023-06-07

2. Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings;Journal of Enzyme Inhibition and Medicinal Chemistry;2022-10-28

3. The SARS‐CoV‐2 main protease (M ^pro ): Structure, function, and emerging therapies for COVID‐19;MedComm;2022-07-14

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