فهرست نشریات علمی دسترسی آزاد ایران

Gingerol, a natural bioactive compound obtained from Zingiber officinale, is widely known for its broad spectrum of pharmacological activities such as antiviral, antioxidant, antifibrotic, antineoplastic, and anti-inflammatory properties. Amid the ongoing challenges posed by SARS-CoV-2, the development of antiviral therapeutics against virus responsible for COVID-19 is of prime interest and several efforts has been made in this direction. As a potential natural alternative, gingerol's therapeutic effects against SARS-CoV-2 have been reported in the literature. But a detailed quantitative analysis of its interactions with key viral targets remains underexplored. This study quantitatively examines the integration of gingerol with precursors of SARS-CoV-2 proteins, which are angiotensin-converting enzyme 2 (ACE2), transmembrane serine protease 2 (TMPRSS2), 3-chymotrypsin-like protease (3CLpro), and papain-like protease (PLpro). The binding behavior as well as conformational adaptability of gingerol within the active site of the precursor of SARS-CoV-2 are studied using molecular docking, molecular dynamics and quantum chemical calculations. Further, advanced computational analyses, were used to understand electronic and structural features of gingerol in both gas-phase and bound states. This integrated approach highlights gingerol's potential as a multi-target inhibitor against SARS-CoV-2, offering a promising natural antiviral alternative and informing future antiviral drug development.