Evaluation of Clove Phytochemicals as Potential Antiviral Drug Candidates Targeting SARS-CoV-2 Main Protease: Computational Docking, Molecular Dynamics Simulation, and Pharmacokinetic Profiling

Frontiers in Molecular Biosciences, Journal Year: 2022, Volume and Issue: 9

Published: June 28, 2022

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus can cause a sudden disease spreading with high mortality rate arising unknown mechanisms. Still, there is no proper treatment available to overcome the disease, which urges research community and pharmaceutical industries screen novel therapeutic intervention combat current pandemic. This study exploits natural phytochemicals obtained from clove, traditional that comprises important bioactive compounds used for targeting main protease of SARS-CoV-2. As result, inhibition viral replication effectively procures by protease, responsible inside host. Pharmacokinetic studies were evaluated property drug likeliness. A total 53 bioactives subjected study, four among them, namely, eugenie, syzyginin B, eugenol, casuarictin, showed potential binding properties against target SARS-CoV-2 protease. resultant best was compared commercially standard drugs. Furthermore, validation respective comprehensive molecular dynamics simulation performed using Schrödinger software. To further validate delimit screening process drugs 2019, in vitro vivo clinical are needed prove their efficacy.

Language: Английский

Derivation, Functionalization of (S)-Goniothalamin from Goniothalamus wightii and Their Derivative Targets SARS-CoV-2 MPro, SPro, and RdRp: A Pharmacological Perspective

Molecules, Journal Year: 2022, Volume and Issue: 27(20), P. 6962 - 6962

Published: Oct. 17, 2022

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

Language: Английский