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Structure-Based Bioactive Phytochemical Design from Ayurvedic Formulations Towards Spike and Mpro Druggable Targets of SARS-CoV-2

Publication Type : Journal Article

Publisher : ChemRxi, ChemRxiv

Source : ChemRxi, ChemRxiv (2020)

Campus : Amritapuri, Kochi

School : Center for Nanosciences

Center : Amrita Centre for Advanced Research in Ayurveda

Department : Nanosciences and Molecular Medicine

Year : 2020

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 (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 Coronavirustarget proteins. Molecular docking also indicated that, the phytochemicals present in these herbs possess significant anti-inflammatory property. Overall our study providesscientific justification in terms of binding of active ingredients present in different plants used in Kadhapreparation with viral proteins and target proteinsfor prevention and treatment of the COVID19.This preparation can boost individual’simmunity and inhibit the viral severity by interfering at different stages of virus multiplication in the infected person.

Cite this Research Publication : C. Pushkaran Anju, Prajeeshnath E. N., Shantikumar V Nair, Ram Manohar P., and Dr. Gopi Mohan C., “Structure-Based Bioactive Phytochemical Design from Ayurvedic Formulations Towards Spike and Mpro Druggable Targets of SARS-CoV-2”, ChemRxi, 2020.

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