Molecular docking studies of phytochemicals from for identification of potential multi-target inhibitors of SARS-CoV-2 proteins.

BACKGROUND

The COVID-19 caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has emerged as a global pandemic claiming more than 6 million lives worldwide as of 16 March 2022. Till date, no medicine has been developed which is proved to have 100% efficiency in combating against this deadly disease. We focussed on ayurvedic medicines to identify drug-like candidates for treatment and management of COVID-19. Among all ayurvedic medicines, we were interested in (T. chebula), as it is known to have antibacterial, antifungal, antiviral, antioxidant and anti-inflammatory properties.

OBJECTIVES

In this study, we evaluated potential inhibitory effects of phytochemicals from against eight structural and functional proteins of SARS-CoV-2.

MATERIAL AND METHODS

We performed blind molecular docking studies using fifteen phytochemicals from against the proteins of SARS-CoV-2. The three-dimensional proteins structures were analysed and potential drug-binding sites were identified. The drug-likeness properties of the ligands were assessed as well.

RESULTS

Analysing the docking results by comparing Atomic Contact Energy (ACE) and intermolecular interactions along with assessment of ADME/T properties identified 1,3,6-Trigalloyl glucose (-332.14 ± 55.74 kcal/mol), Beta-Sitosterol (-324.75 ± 36.98 kcal/mol) and Daucosterol (-335.67 ± 104.79 kcal/mol) as most promising candidates which exhibit significantly high inhibition efficiency against all eight protein targets.

CONCLUSIONS

We believe that our study has the potential to help the scientific communities to develop multi-target drugs from to combat against the deadly pathogen of COVID-19, with the support of extensive wet lab analysis.