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In-silico investigation of phytochemicals from Asparagus racemosus as plausible antiviral agent in COVID-19.
Chikhale, Rupesh V; Sinha, Saurabh K; Patil, Rajesh B; Prasad, Satyendra K; Shakya, Anshul; Gurav, Nilambari; Prasad, Rupali; Dhaswadikar, Suhas R; Wanjari, Manish; Gurav, Shailendra S.
  • Chikhale RV; School of Pharmacy, University of East Anglia, Norwich, UK.
  • Sinha SK; Department of Pharmaceutical Sciences, Mohanlal Shukhadia University, Udaipur, India.
  • Patil RB; Sinhgad Technical Education Society's, Smt. Kashibai Navale College of Pharmacy, Pune, India.
  • Prasad SK; Department of Pharmaceutical Sciences, R.T.M. University, Nagpur, India.
  • Shakya A; Department of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh University, Dibrugarh, India.
  • Gurav N; PES's Rajaram and Tarabai Bandekar College of Pharmacy, Ponda, Goa University, Goa, India.
  • Prasad R; Department of Pharmaceutical Sciences, R.T.M. University, Nagpur, India.
  • Dhaswadikar SR; Department of Pharmaceutical Sciences, R.T.M. University, Nagpur, India.
  • Wanjari M; Regional Ayurveda Research Institute for Drug Development, Aamkho, Gwalior, India.
  • Gurav SS; Department of Pharmacognosy, Goa College of Pharmacy, Goa University, Goa, India.
J Biomol Struct Dyn ; 39(14): 5033-5047, 2021 09.
Article in English | MEDLINE | ID: covidwho-1574027
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.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: COVID-19 Type of study: Prognostic study Topics: Traditional medicine / Vaccines Limits: Humans Language: English Journal: J Biomol Struct Dyn Year: 2021 Document Type: Article Affiliation country: 07391102.2020.1784289

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Full text: Available Collection: International databases Database: MEDLINE Main subject: COVID-19 Type of study: Prognostic study Topics: Traditional medicine / Vaccines Limits: Humans Language: English Journal: J Biomol Struct Dyn Year: 2021 Document Type: Article Affiliation country: 07391102.2020.1784289