In-silico investigation of phytochemicals from Asparagus racemosus as plausible antiviral agent in COVID-19
| Autor: | Manish M. Wanjari, Rupali S. Prasad, Rajesh B. Patil, Suhas R. Dhaswadikar, Saurabh K. Sinha, Nilambari S. Gurav, Rupesh V. Chikhale, Satyendra K. Prasad, Shailendra S. Gurav, Anshul Shakya |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
0303 health sciences
Indian Ayurveda Coronavirus disease 2019 (COVID-19) Binding free energy biology Chemistry Stereochemistry In silico Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Shatavari Molecular docking nCov-2019 030303 biophysics Endoribonuclease General Medicine biology.organism_classification 03 medical and health sciences Pandemic disease Docking (molecular) Structural Biology Asparagus racemosus Antiviral Molecular Biology Binding affinities Research Article |
| Zdroj: | Journal of Biomolecular Structure & Dynamics Journal of Biomolecular Structure and Dynamics |
| ISSN: | 1538-0254 0739-1102 |
| Popis: | 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 |
| Databáze: | OpenAIRE |
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