Discovery of Potential Inhibitors against Mainprotease of Sars Cov2 from Centella Asiatica by in Silico Study

Kavitha K, Mohan S, Umarani G, Soundara Rajan D K, Subra Manian S, Sakila Ban U S

Abstract

Centella asiatica encompass be utilize towards healing a set of affliction of humans. Legendary mechanism exemplify to its existence of plenteous genetic activities. In this explore revise be projected to make out the phytoderived antiviral moieties from Centella asiatica against Covid-19 Mpro protein as well as comprehend the Insilico study foundation of molecular activity and during in current examine five isolate molecules in Centella asiatica retrieve as of the PubMed database and be subjected towards docking investigation. Dock analysis were done by using Auto dock vina and PyRx software and followed by admet SAR in addition to pkCSM servers, were used for analyse the drug-likeness prediction. Among 5 Phyto-Molecules, 4 moieties of Centella asiatica are very probable aligned with the Mpro protein of Sars Co V 2. Further, the selected Phyto-molecules on the natural source strength launch consistent prescription and bear frontage discovery. Acknowledged beat molecules could be further in use for in vitro, in vivo evaluation and to investigate their efficiency opposed to COVID-19.
Keywords: SARS Co V-2, Main Protease, Centella asiatica, Insilico study, Drug likeness.

Full Text:

PDF

References

Deng SQ, Peng HJ. Characteristics of public health responses to the corona virus disease 2019 outbreak in china. J Clin Med. 2020; 9: 575.

Lauer SA, Grantz KH, Bi Q, Jones FK, Zheng Q. Meredith HR, Azman AS, Reich NG, Lessler J: The incubation period of corona virus disease 2019 (COVI-19) from publicly reported confirmed cases: estimation and application. Ann Intern Med. 2020.

Lu R, Zhao X, Li J, Niu P, Yang B, Wu H, Bi Y. Genomic characterization and epidemiology of 2019 novel corona viruses: implications for virus origins and receptor binding. Lancet. 2020; 395: 565-74.

Pillaiyar T, Meenakshi sundaram S, Manickam M. Recent discovery and development of inhibitors targeting corona viruses. Drug discovery today. 2020; 25(4):668-88.

Broder S. The development of antiretroviral therapy and its impact on the hiv-1/aids pandemic. Antivir Res. 2010; 85(1):1.

Perez RM. Antiviral activity of compounds isolated from plants. Pharmaceutical Biology. 2003; 41(2): 107-57.

Graham RL, Sparks JS, Eckerle LD, Sims AC, Denison MR. SARS corona virus replicase proteins in pathogenesis. Virus Res. 2008; 133(1):88-100.

Prasad A, Prasad M. SARS-CoV-2: the emergence of a viral pathogen causing havoc on human existence. J Genet. 2020; 99: 37.

Yoosook C, Bunyapratsara N, Boonyakiat Y, Kantasuk C. Anti-herpes simplex virus activities of crude water extracts of thai medicinal plants. Phytomed. 2000; 6(6):411-419.

Barbosa NR, Pittella F, Gattaz WF. Centella asiatica water extract inhibits IPLA2 and CpLA2 activities in rat cerebellum. Phytomedicine. 2008; 15:896-900.

Mukherjee PK, Kumar V, Houghton PJ. Screening of indian medicinal plants for acetyl cholinesterase inhibitory activity. Phytother Res, 2007; 21:1142-1145.

Soumyanath A et al. Centella asiatica extract improves behavioral deficits in a mouse model of alzheimer’s disease: Investigation of a possible mechanism of action. Int Alzheimer’s Dis. 2012; 381-974.

Kashmira J, Gohil, Jagruti A Patel, Anuradha K Gajjar. Pharmacological review on Centella asiatica: A potential herbal cure-all. Indian Journal of Pharmaceutical Sciences. 2010; 72(5):546-556.

Joshi R, Jagdale SS, Bansode SB, Shankar SS, Tellis MB, Pandya VK, Chugh A, Giri AP, Kulkarni MJ. Discovery of potential multi-targeted-directed ligands by targeting host-specific sars-CoV-2 structurally conserved main protease. Journal of Biomolecular structure and Dynamics. 2020; 1-16.

Chaudhuri S, Synons JA, Deval J. Innovation and trends in the development and development and approval of antiviral medicines: 1987-2017 and beyond. Anti viral research 2018; 155: 76-88.

Islam R, Parves R, Paul AS, Uddin N, Rahman MS, Mamun AA, Hossain MN, Ali MA, Halim MA. Molecular modeling approach it identify effective antiviral phytochemicals against the main protease of SARS-CoV-2.Journal of Biomolecular structure and Dynamics. 2020; 1-20.

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Good sell DS, Olson AJ. Auto dock 4 and auto dock Tools 4: Automated docking with selective receptor flexibility. Journal of Computational Chemistry. 2009; 30(16):2785-2791.

O’Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR. Open Bable: An open chemical toolbox. J. Cheminf. 2011; 3(1):33.

Cosconati S, Forli S, Perryman A.L, Harris R, Good sell DS, Olsen AJ. Virtual screening with Auto dock: Theory and practice. Expert Opin. Drug Discovery. 2010; 5(6):597-607.

Design L (2014). Pharmacophore and ligand based design with Biovia Discovery studio.

Dallakyan S, Olson AJ. Small-molecule library screening by docking with PyRx. In Chemical Biology. 2015; 243-250.

Hall DC, Jr, Ji HF. A search for medications to treat COVID-19 via in silico molecular docking models of the sars Co V-2 spike glycoprotein and 3CL protease. Travel Medicine and Infectious Disease. 2020; 101-646.

Seeliger D, de Groot BL. Ligand docking and binding site analysis with pymol and auto dock/vina. Journal of Computer-Aided Molecular Design. 2010; 24(5):417-422.

Yang H, Lou C, Sun L, Li J, Cai Y, Wang Z, Li W, Liu G, Tang Y. Admetsar 2.0: Web-service for prediction and optimization of chemical admet properties. Bioinformatics Oxford, England. 2019; 35(6):1067-1069.

Sinha SK, Shakya A, Prasad SK, Singh S, Gurav NS, Prasad RS, Gurav SS. An In-silico evaluation of different saikosaponins for their potency against sars CoV-2 using NSP15 and fusion spike glycoprotein as targets. Journal of Biomolecular and Dynamics. 2020; 1-13.

Refbacks

  • There are currently no refbacks.