Identification of putative antiviral bioactive compounds derived from family Asteraceae: An in silico approach

Abstract

AbstractThis computational study investigates 21 bioactive compounds from the Asteraceae family as potential inhibitors targeting the Spike protein (S protein) of SARS‐CoV‐2. Employing in silico methods and simulations, particularly CDOCKER and MM‐GBSA, the study identifies two standout compounds, pterodontic acid and cichoric acid, demonstrating robust binding affinities (−46.1973 and −39.4265 kcal/mol) against the S protein. Comparative analysis with Favipiravir underscores their potential as promising inhibitors. Remarkably, these bioactives exhibit favorable ADMET properties, suggesting safety and efficacy. Molecular dynamics simulations validate their stability and interactions, signifying their potential as effective SARS‐CoV‐2 inhibitors.