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An Ayurvedic Perspective along with in Silico Study of the Drugs for the Management of Sars-Cov-2.

ABSTRACT:

Background

Covid-19 is the disease caused by SARS-CoV2, it was identified in Wuhan, China, in 2019. It then extended across the globe and was termed as a pandemic in 2020. Though research work on its vaccine and drugs are carried out across the globe, it is even necessary to look over it through alternative sciences.

Objective

The objective of this study is to look over the disease through Ayurvedic perspective, analyse possible pathologies, select appropriate drugs and to study in-silico screening on these selected drugs.Materials & Methods: Available symptoms of Covid 19 were thoroughly studied and reviewed through Ayurveda classics, internet, preprints, etc. to understand the nature of the disease with the Ayurvedic perspective.The molecular Docking and Grid were generated through Pyrx Software with Autodock. The Lipinski Rule of Five data generated from Swiss ADME software and Target prediction of selected phytoconstituents were done by Swiss target prediction.

Results

and Discussion: In Ayurveda, Covid19 can be considered as Janapadaudhwans, Vaat-Kaphaj Sannipatik Jwara, Aupsargika Vyadhi, and Dhatupaka Awastha. In the molecular docking study, the binding energy and inhibition of 6 Gingesulphonic acid from Zingiber Officinalis (Sunthi) is greater than hydroxychloroquine and quinine. Most of the selected phytoconstituents follow the Lipinski rule of five. Target prediction of selected phytoconstituents was done on target of SARS-COV-2, humoral immunity, and antiviral activity. Every selected phytoconstituents works on minimum one of the targets.

Conclusion

Thus, from the above results obtained from reviewing Ayurveda classics and after the virtual screening of selected drugs we can conclude that Nagaraadi Kashaya(Sunthi, Puskarmoola, Kantakari, Guduchi) may have appreciable results in combating SARS-COV-2. Thus, Nagaraadi Kashayam, a classical formulation can be a trial candidate for conducting further clinical trial.

SUBMITTER: Gandhi AJ

PROVIDER: S-EPMC7373022 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:The current crisis of the COVID-19 pandemic around the world has been devastating as many lives have been lost to the novel SARS CoV-2 virus. Thus, there is an urgent need for the right therapeutic drug to curb the disease. However, there is time constraint in drug development, hence the need for drug repurposing approach, a relatively fast and less expensive alternative. In this study, 1,100 Food and Drug Administration (FDA) approved drugs were obtained from DrugBank and trimmed to 791 ligands based on illicitness, withdrawal from the market, being chemical agents rather than drugs, being investigational drugs and having molecular weight greater than 500 (Kg/mol). The ligands were docked against six drug targets of the novel SARS CoV-2 - 3-chymotrypsin-like protease (3CLpro), Angiotensin-converting enzyme (ACE2), ADP ribose phosphatase of NSP3 (NSP3), NSP9 RNA binding protein (NSP9), RNA dependent RNA polymerase (RdRp) and Replicase Polyprotein 1a (RP1a). UCSF Chimera, PyRx and Discovery Studio, were used to prepare the proteins, dock the ligands and visualize the complexes, respectively. Remdesivir, Lopinavir and Hydroxychloroquine were used as reference drugs. Pharmacokinetic properties of the ligands were obtained using AdmetSAR. The binding energies of the standard drugs ranged from -5.4 to -8.7 kcal/mol while over 400 of the ligands screened showed binding energy lower than -5.4 kcal/mol. Out of the 791 number of compounds docked, 10, 91, 132, 92, 54 and 96 compounds showed lower binding energies than all the controls against 3CLPro, ACE2, NSP3, NSP9, RP1a and RdRp, respectively. Ligands that bound all target proteins, and showed the lowest binding energies with good ADMET properties and particularly showed the lowest binding against ACE2 are ethynodiol diacetate (-15.6 kcal/mol), methylnaltrexone (-15.5 kcal/mol), ketazolam (-14.5 kcal/mol) and naloxone (-13.6 kcal/mol). Further investigations are recommended for ethynodiol diacetate, methylnaltrexone, ketazolam and naloxone through preclinical and clinical studies to ascertain their effectiveness.