MOLECULAR MODELING AND DOCKING OF THE HIV-1 GP120 ENVELOPE GLYCOPROTEIN WITH COMPOUNDS FROM ZINGIBER OFFICINALE.

ABSTRACT HIV-1 gp120, a vital glycoprotein in the HIV lifecycle, is responsible for viral entry into host cells by interacting with CD4 receptors and co-receptors on the cell surface. Its high variability and glycosylation make it a challenging target for therapeutic interventions. This study focuses on the molecular modeling and docking of compounds derived from Zingiber officinale (ginger) with HIV-1 gp120 to evaluate their potential as inhibitors of viral entry. Bioactive compounds from ginger were analyzed using computational tools to assess their physicochemical and pharmacokinetic properties. Molecular docking simulations were performed to determine the binding affinities and interactions of the compounds with gp120. The results revealed promising interactions between several ginger-derived compounds and the HIV-1 gp120 binding site, demonstrating potential inhibitory effects. Pharmacokinetic analysis indicated favorable drug-likeness and ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles for selected compounds. This study provides valuable insights into the antiviral properties of Zingiber officinale, supporting its potential use in developing novel therapeutic agents against HIV. Further experimental studies are recommended to validate these findings and optimize the lead compounds for clinical applications.