Article Publish Status: FREE
Abstract Title:

Screening of potential drug from Azadiractha Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies.

Abstract Source:

J Mol Struct. 2020 Oct 3:129390. Epub 2020 Oct 3. PMID: 33041371

Abstract Author(s):

Nabajyoti Baildya, Abdul Ashik Khan, Narendra Nath Ghosh, Tanmoy Dutta, Asoke P Chattopadhyay

Article Affiliation:

Nabajyoti Baildya


(Neem) extracts have been known for their anti-bacterial and other effects since ancient times. The present work examines the inhibitory activity of Neem extracts on Papain like protease (PLpro) of the novel coronavirus SARS-CoV-2. The activity is analysed by molecular docking study along with molecular dynamics simulation. All the studied Neem compounds showed decent level of inhibitory activities against PLpro of SARS-CoV-2. Among them, desacetylgedunin (DCG) found in Neem seed showed the highest binding affinity towards PLpro. Furthermore, MD-simulation studies supported by standard analysis (e.g. root mean square deviation and fluctuation (RMSD, RMSF), radius of gyration, solvent accessible surface area (SASA)) showed large impact on the structure of PLpro by DCG. We believe that the significant effect of DCG on PLpro may help in therapeutic efforts against SARS-CoV-2.

Study Type : In Vitro Study
Additional Links
Pharmacological Actions : Antiviral Agents : CK(1307) : AC(596)

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