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

Priya, Mondal and Jagadish, Natesh and Abdul Ajees, Abdul Salam and Saravanamuthu, Thiyagarajan and Meeran, Syed Musthapa (2022) Traditional medicinal plants against replication, maturation and transmission targets of SARS CoV-2: computational investigation. Journal of Biomolecular Structure and Dynamics, 40 (6). pp. 2715-2732.

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Abstract

COVID-19 is an infectious pandemic caused by the SARS-CoV-2 virus. The critical components of SARS�CoV-2 are the spike protein (S-protein) and the main protease (Mpro). Mpro is required for the matur�ation of the various polyproteins involved in replication and transcription. S-protein helps the SARS�CoV-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 fur�ther analyzed for their pharmacological properties such as drug-likeness, ADME/T-test, biological activ�ities 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 char�acteristics. 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 bioac�tives 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:	600 Technology > 01 Medical sciences 600 Technology > 03 Agriculture > 04 Medicinal Plants
Divisions:	Dept. of Biochemistry
Depositing User:	Food Sci. & Technol. Information Services
Date Deposited:	13 Sep 2022 09:46
Last Modified:	13 Sep 2022 09:46
URI:	http://ir.cftri.res.in/id/eprint/15748

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