Evaluation of traditional ayurvedic Kadha for prevention and management of the novel Coronavirus (SARS-CoV-2) using in silico approach

Abstract

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 (COVID-19) patients has demonstrated the high transmission rate among the human population. 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 the prevention and treatment of COVID-19 by re-evaluating the knowledge of traditional medicines and repurposing of drugs. Here, we used molecular docking and molecular dynamics simulation approach to explore the beneficial roles of phytochemicals and active pharmacological agents present in the Indian herbs 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. 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. The phytochemicals present in these herbs possess significant anti-inflammatory property. Apart from this, based on their pharmaceutical characteristics, we have also performed in-silico drug-likeness and predicted pharmacokinetics of the selected phytochemicals found in the Kadha. 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 COVID-19. Communicated by Ramaswamy H. Sarma