In silico evaluation of the compounds of the ayurvedic drug, AYUSH-64, for the action against the SARS-CoV-2 main protease.

Autor:	Ram TS; CCRAS-National Institute of Indian Medical Heritage, Revenue Board Colony, Gaddiannaram, Hyderabad, 500036, Telangana State, India., Munikumar M; NIN-TATA Centre for Excellence in Public Health Nutrition, ICMR-National Institute of Nutrition, Hyderabad, 500007, Telangana State, India. Electronic address: mannemunikumar.bioinfo@gmail.com., Raju VN; Nutrition Information, Communication & Health Education (NICHE), ICMR-National Institute of Nutrition, Hyderabad, 500007, Telangana State, India., Devaraj P; ICMR-National Institute of Nutrition, Hyderabad, 500007, Telangana State, India., Boiroju NK; ICMR-National Institute of Nutrition, Hyderabad, 500007, Telangana State, India., Hemalatha R; ICMR-National Institute of Nutrition, Hyderabad, 500007, Telangana State, India., Prasad PVV; CCRAS-National Institute of Indian Medical Heritage, Revenue Board Colony, Gaddiannaram, Hyderabad, 500036, Telangana State, India., Gundeti M; CCRAS-Raja Ramdeo Anandilal Podar (RRAP) Central Ayurveda Research Institute for Cancer, Mumbai, India., Sisodia BS; CCRAS-Regional Ayurveda Research Institute for Drug Development, Gwalior, India., Pawar S; CCRAS-Regional Ayurveda Institute for Fundamental Research, Pune, India., Prasad GP; CCRAS-Regional Ayurveda Institute for Fundamental Research, Pune, India., Chincholikar M; Central Council for Research in Ayurvedic Sciences, New Delhi, India., Goel S; Central Council for Research in Ayurvedic Sciences, New Delhi, India., Mangal A; Central Council for Research in Ayurvedic Sciences, New Delhi, India., Gaidhani S; Central Council for Research in Ayurvedic Sciences, New Delhi, India., Srikanth N; Central Council for Research in Ayurvedic Sciences, New Delhi, India., Dhiman KS; Central Council for Research in Ayurvedic Sciences, New Delhi, India.
Jazyk:	angličtina
Zdroj:	Journal of Ayurveda and integrative medicine [J Ayurveda Integr Med] 2022 Jan-Mar; Vol. 13 (1), pp. 100413. Date of Electronic Publication: 2021 Feb 25.
DOI:	10.1016/j.jaim.2021.02.004
Abstrakt:	Background: Outbreak of Corona Virus Disease in late 2019 (COVID-19) has become a pandemic global Public health emergency. Since there is no approved anti-viral drug or vaccine declared for the disease and investigating existing drugs against the COVID-19. Objective: AYUSH-64 is an Ayurvedic formulation, developed and patented by Central Council of Research in Ayurvedic Sciences, India, has been in clinical use as anti-malarial, anti-inflammatory, anti-pyretic drug for few decades. Thus, the present study was undertaken to evaluate AYUSH-64 compounds available in this drug against Severe Acute Respiratory Syndrome-Corona Virus (SARS-CoV-2) Main Protease (M pro ; PDB ID: 6LU7) via in silico techniques. Materials and Methods: Different molecular docking software's of Discovery studio and Auto Dock Vina were used for drugs from selected AYUSH-64 compounds against SARS-CoV-2. We also conducted 100 ns period of molecular dynamics simulations with Desmond and further MM/GBSA for the best complex of AYUSH-64 with M pro of SARS-CoV-2. Results: Among 36 compounds of four ingredients of AYUSH-64 screened, 35 observed to exhibits good binding energies than the published positive co-crystal compound of N3 pepetide. The best affinity and interactions of Akuammicine N-Oxide (from Alstonia scholaris ) towards the M pro with binding energy (AutoDock Vina) of -8.4 kcal/mol and Discovery studio of Libdock score of 147.92 kcal/mol. Further, molecular dynamics simulations with MM-GBSA were also performed for M pro - Akuammicine N-Oxide docked complex to identify the stability, specific interaction between the enzyme and the ligand. Akuammicine N-Oxide is strongly formed h-bonds with crucial M pro residues, Cys145, and His164. Conclusion: The results provide lead that, the presence of M pro - Akuammicine N-Oxide with highest M pro binding energy along with other 34 chemical compounds having similar activity as part of AYUSH-64 make it a suitable candidate for repurposing to management of COVID-19 by further validating through experimental, clinical studies. Competing Interests: None. (© 2021 The Authors.)
Databáze:	MEDLINE
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