Molecular Docking Analysis for Evaluating the Efficacy of Active Components of Essential Oils against Water-Borne Multi-Virulent Bacteria and Virus

Abstract

Traditional Indian knowledge of Ayurveda mentions a large number of essential oils that contain many active compounds such as thymol, eugenol and cinnamaldehyde etc. which contemplate nontoxic for human being and have been used mostly in the field of medicine. An application of essential oils comprising antimicrobial activities was recently described in the SWASTIIK technology (Safe Water and Sustainable Technology Initiative from Indian Knowledgebase) in conjunction with cavitation/ intense mixing for drinking water treatment. Further, it is intended to demonstrate the efficacy of SWASTIIK technology to combat multi virulent bacteria and emerging viruses such as Escherichia coli and SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus-2) respectively with the help of in silico computational tools. Docking study indicated eugenol and thymol were the most effective ligands against the microorganisms, although SARS-CoV-2 performed better with a low binding affinity (-7.2 kcal/mol) than multi-virulent E. coli (-4.5 kcal/mol). SWASTIIK technology for eliminating harmful microorganisms is, therefore, expected to be more effective in combating viruses, including SARS-CoV-2. Further, favorable ADMET results suggest suitability of the active components for further clinical trials study or for possible health benefits of water treated using SWASTIIK technology. In view of lack of human studies, to evaluate the effectiveness and safety of essential oils for direct intake, clinical trials with more well-designed protocols are needed.