Biological and Medicinal Chemistry

Evaluation of Traditional Ayurvedic Preparation for Prevention and Management of the Novel Coronavirus (SARS-CoV-2) Using Molecular Docking Approach



Since the emergence of novel Coronavirus (SARS-CoV-2) infection in Wuhan, China in December 2019, it has now spread to over 205 countries. The ever-growing list of globally spread corona virus-19 disease (COVID19) patients has demonstrated the high transmission rate among human population. Although 12 new drugs are being tried for management of COVID19, currently there are no FDA approved drugs or vaccines to prevent and treat the infection of the SARS-CoV-2. Considering the current state of affairs, there is an urgent unmet medical need to identify novel and effective approaches for prevention and treatment of COVID19 by re-evaluating the knowledge of traditional medicines and repurposing of drugs. Here, we used molecular docking approach to explore the beneficial roles of an array of phytochemicals and active pharmacological agents present in the Indian herbs (Tulsi, Haldi, Giloy, Black pepper, Ginger, Clove, Cardamom, lemon, and Ashwagandha) which are widely used in the preparation of Ayurvedic medicines in the form of Kadha to control various respiratory disorders such as cough, cold and flu. The evaluation was made based on the docking scores calculated by AutoDock Vina. Our study has identified an array of phytochemicals present in these herbs which have significant docking scores and potential to inhibit different stages of SARS-CoV-2 infection as well as other Coronavirus target proteins. Molecular docking also indicated that, the phytochemicals present in these herbs possess significant anti-inflammatory property. Overall our study provides scientific justification in terms of binding of active ingredients present in different plants used in Kadha preparation with viral proteins and target proteins for prevention and treatment of the COVID19. This preparation can boost individual’s immunity and inhibit the viral severity by interfering at different stages of virus multiplication in the infected person.

Version notes

In the revised version of manuscript we have added in-silico drug-likeness and ADME prediction of the selected phytochemicals found in the Ayurvedic Kadha. For the same text is added in Materials & Method, Result and Discussion section. We have included table 8 showing these data.


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Supplementary material

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Revision Evaluation of Ayurvedic Kadha for COVID-19