Traditional medicinal plants against replication, maturation and transmission targets of SARSCoV-2: computational investigation

Salam, Abdul Ajees Abdul (2022) Traditional medicinal plants against replication, maturation and transmission targets of SARSCoV-2: computational investigation. Journal of Biomolecular Structure and Dynamics, 40 (6). pp. 2715-2732. ISSN 0739-1102

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Abstract

COVID-19 is an infectious pandemic caused by the SARS-CoV-2 virus. The critical components of SARSCoV-2 are the spike protein (S-protein) and the main protease (Mpro). Mpro is required for the maturation of the various polyproteins involved in replication and transcription. S-protein helps the SARSCoV-2 to enter the host cells through the angiotensin-converting enzyme 2 (ACE2). Since ACE2 is required for the binding of SARS-CoV-2 on the host cells, ACE2 inhibitors and blockers have got wider attention, in addition to S-protein and Mpro modulators as potential therapeutics for COVID-19. So far, no specific drugs have shown promising therapeutic potential against COVID-19. The current study was undertaken to evaluate the therapeutic potential of traditional medicinal plants against COVID-19. The bioactives from the medicinal plants, along with standard drugs, were screened for their binding against S-protein, Mpro and ACE2 targets using molecular docking followed by molecular dynamics. Based on the higher binding affinity compared with standard drugs, bioactives were selected and further analyzed for their pharmacological properties such as drug-likeness, ADME/T-test, biological activities using in silico tools. The binding energies of several bioactives analyzed with target proteins were relatively comparable and even better than the standard drugs. Based on Lipinski factors and lower binding energies, seven bioactives were further analyzed for their pharmacological and biological characteristics. The selected bioactives were found to have lower toxicity with a higher GI absorption rate and potent anti-inflammatory and anti-viral activities against targets of COVID-19. Therefore, the bioactives from these medicinal plants can be further developed as phytopharmaceuticals for the effective treatment of COVID-19.

Item Type: Article
Uncontrolled Keywords: COVID-19; SARS-CoV-2; molecular docking; molecular dynamics; medicinal plants.
Subjects: Departments at MU > Atomic Molecular Physics
Depositing User: KMC Library
Date Deposited: 17 May 2022 04:12
Last Modified: 17 May 2022 04:12
URI: http://eprints.manipal.edu/id/eprint/158713

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