Abstract
The tracing of an alternative drug, Phytochemicals is a promising approach to the viral threats that have emerged over the past two years. Across the world, herbal medicine is a better solution against anti-viral diseases during pandemic periods. Goniothalamus wightii is an herbal plant, which has diverse bioactive compounds with anticancer, antioxidant, and anti-viral properties. The aim of the study was to isolate the compound by chromatography studies and functionalization by FT-IR, LC-MS, and NMR (C-NMR, H-NMR). As a result, the current work focuses on whether (S)-Goniathalamin and its analogue could act as natural anti-viral molecules for multiple target proteins viz., M Pro , RdRp, and S Pro , which are required for SARS-CoV-2 infection. Overall, 954 compounds were examined and the molecular-docking studies were performed on the maestro platform of Schrodinger software. Molecular-dynamics simulation studies were performed on two complex major compounds to confirm their affinity across 150 simulations. This research suggests that plant-based drugs have high levels of antiviral properties against coronavirus. However, more research is needed to verify its antiviral properties.
Keywords: (S)-Goniothalamin; COVID-19; Mpro; RdRp; characterization; molecular dynamics; spike glycoprotein.
【저자키워드】 COVID-19, spike glycoprotein, molecular dynamics, MPro, RdRP, characterization, (S)-Goniothalamin, 【초록키워드】 coronavirus, pandemic, threat, SARS-COV-2 infection, spike glycoprotein, drug, antioxidant, Anti-viral, Research, molecular, disease, platform, LC-MS, NMR, antiviral property, complex, Compound, antiviral properties, anticancer, target protein, Simulation study, phytochemical, approach, performed, examined, required, Pro, 【제목키워드】 SARS-CoV-2, target, derivative, derivation,