Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies

Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies

The ever-expanding pandemic severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection has gained attention as COVID-19 and caused an emergency in public health to an unmatched level to date. However, the treatments used are the only options; currently, no effective and licensed medicati...

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Bibliographic Details
Main Authors: Mahadevamurthy Murali, Hittanahallikoppal Gajendramurthy Gowtham, Natarajamurthy Shilpa, Hemanth Kumar Naguvanahalli Krishnappa, Ana E. Ledesma, Anisha S. Jain, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Chandan Shivamallu, Shiva Prasad Kollur, Daniel Glossman-Mitnik
Format: Article
Language:English
Published: MDPI AG 2022-11-01
Series:Molecules
Subjects:
SARS-CoV-2
main protease
anti-HIV
bioactive compounds
conceptual DFT
Online Access:https://www.mdpi.com/1420-3049/27/23/8288

Internet

https://www.mdpi.com/1420-3049/27/23/8288

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