An investigation for the interaction of gamma oryzanol with the Mpro of SARS-CoV-2 to combat COVID-19: DFT, molecular docking, ADME and molecular dynamics simulations-Reference-Cited by-同舟云学术

An investigation for the interaction of gamma oryzanol with the Mpro of SARS-CoV-2 to combat COVID-19: DFT, molecular docking, ADME and molecular dynamics simulations

Published:2022-01-22 Issue:5 Volume:41 Page:1919-1929
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Raman Anirudh Pratap Singh¹²,Singh Madhur Babu¹²,Vishvakarma Vijay Kumar¹²,Jain Pallavi²,Kumar Ajay³,Sachdeva Shallu⁴,Kumari Kamlesh⁵,Singh Prashant¹

Affiliation:

1. Department of Chemistry, Atma Ram Sanatan Dharma College, University of Delhi, New Delhi, India

2. Department of Chemistry, Faculty of Engineering and Technology, SRM Institute of Science and Technology, Ghaziabad, UP, India

3. Department of Chemistry, Indian Institute of Technology, Delhi, India

4. Department of Chemistry, Acharya Narendra Dev College, University of Delhi, New Delhi, India

5. Department of Zoology, Deen Dayal Upadhyaya College, University of Delhi, New Delhi, India

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2022.2029770

Reference53 articles.

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

2. Remdesivir for the Treatment of Covid-19 — Final Report

3. Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA

4. Targeting pentose phosphate pathway for SARS-CoV-2 therapy

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