Screening of Plectranthus amboinicus against COVID-19 — in silico approach

Abstract

The present study aimed to investigate the reported bioactives from Plectranthus amboinicus as the inhibitor of novel coronavirus (COVID-19) targets, i.e., 3CLpro, PLpro, and spike protein, via in silico molecular docking and other computational approaches. The recorded bioactives were evaluated for their druglikeness characteristics using MolSoft based on the Rule of Five and the probable targets of each compound were identified using DIGEP-Pred. The bioactives were docked against 3CLPro, PLpro, and spike protein using AutoDock 4.0. In addition, the enrichment analysis of regulated proteins was carried out using STRING. Plectranthol B scored the highest druglikeness score. Additionally, Plectranthol A and B were predicted as the lead hits based on the molecular docking study. Similarly, the combined synergy of the bioactives identified the modulation of SUMOylation of intracellular receptors and the nuclear receptor transcription pathway. Furthermore, the study revealed the utilization of the system biology approach to identify the lead molecules from P. amboinicus against COVID-19 management from the traditional medicinal system.