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Journal of biomolecular structure & dynamics 2021 September ; 39 (14) :5033-5047 [Epub ahead of Print]
In-silico investigation of phytochemicals from Asparagus racemosus as plausible antiviral agent in COVID-19
Rupesh V Chikhale (1), Rupesh V Chikhale (1), Saurabh K Sinha (2), Saurabh K Sinha (2), Rajesh B Patil (3), Rajesh B Patil (3), Satyendra K Prasad (4), Satyendra K Prasad (4), Rupali Prasad (4), Rupali Prasad (4), Suhas R Dhaswadikar (4), Suhas R Dhaswadikar (4), Anshul Shakya (5), Anshul Shakya (5), Nilambari Gurav (6), Nilambari Gurav (6), Manish Wanjari (7), Manish Wanjari (7), Shailendra S Gurav (8), Shailendra S Gurav (8)
1. School of Pharmacy, University of East Anglia, Norwich, UK 2. Department of Pharmaceutical Sciences, Mohanlal Shukhadia University, Udaipur, India 3. Sinhgad Technical Education Society's, Smt. Kashibai Navale College of Pharmacy, Pune, India. 4. Department of Pharmaceutical Sciences, R.T.M. University, Nagpur, India. 5. Department of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh University, Dibrugarh, India 6. PES's Rajaram and Tarabai Bandekar College of Pharmacy, Ponda, Goa University, Goa, India 7. Regional Ayurveda Research Institute for Drug Development, Aamkho, Gwalior, India 8. Department of Pharmacognosy, Goa College of Pharmacy, Goa University, Goa, India.
Abstract
COVID-19 has ravaged the world and is the greatest of pandemics in human history, in the absence of treatment or vaccine the mortality and morbidity rates are very high. The present investigation was undertaken to screen and identify the potent leads from the Indian Ayurvedic herb, Asparagus racemosus (Willd.) against SARS-CoV-2 using molecular docking and dynamics studies. The docking analysis was performed on the Glide module of Schrödinger suite on two different proteins from SARS-CoV-2 viz. NSP15 Endoribonuclease and spike receptor-binding domain. Asparoside-C, Asparoside-D and Asparoside -F were found to be most effective against both the proteins as confirmed through their docking score and affinity. Further, the 100 ns molecular dynamics study also confirmed the potential of these compounds from reasonably lower root mean square deviations and better stabilization of Asparoside-C and Asparoside-F in spike receptor-binding domain and NSP15 Endoribonuclease respectively. MM-GBSA based binding free energy calculations also suggest the most favourable binding affinities of Asparoside-C and Asparoside-F with binding energies of -62.61 and -55.19 Kcal/mol respectively with spike receptor-binding domain and NSP15 Endoribonuclease. HighlightsAsparagus racemosus have antiviral potentialPhytochemicals of Shatavari showed promising in-silico docking and MD resultsAsparaoside-C and Asparoside-F has good binding with target proteinsAsparagus racemosus holds promise as SARS-COV-2 (S) and (N) proteins inhibitor Communicated by Ramaswamy H. Sarma.
DHARA ID: D058252 Pubmed ID: 32579064
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