Molecular Docking Studies of Deva Chooranam against the Target Protein 6LU7 of Novel Corona Virus 2019

Abstract

Plants and bioactive compounds have played an important role in the development of several clinically useful therapeutic agents since time immemorial. In the recent years, more emphasis has been placed on identifying plant-derived compounds that can be used as an effective treatment for life-threatening diseases. COVID-19, a new strain of coronavirus (CoV), was identified in Wuhan, China, in 2019. No specific therapies are available and investigations regarding COVID-19 treatment are lacking. Bioactive compounds found in Siddha herbal formulation Deva Chooranam which was previously confirmed through molecular docking to have antiviral effects against HIV -RT. The present study aimed to assess Deva Chooranam as potential COVID-19 Mpro inhibitor. Molecular docking was performed using Autodock 4.2, with the Lamarckian Genetic Algorithm and results were visualized using pymol. The physiochemical and ADMET(Adsorption, distribution, metabolism and excretion) properties were also analysed.COVID-19 Mpro was docked with several compounds, Eugenol A-Pinene, Atlantone, Myrcene, Luteolin, Apigenin, Kaempferol and docking was analysed using Pymol. The results showed that out of the 7 compounds screened Luteolin appeared to have the best potential binding against the COVID-19 Mpro 6LU7. However, further research is necessary to investigate their potential medicinal use. © 2020 iGlobal Research and Publishing Foundation. All rights reserved.