Exploring the Potential of a Novel Antiviral Candidate: Molecular Insights into Combatting Sexually Transmitted Diseases

Sexually transmitted diseases (STDs) caused by viruses such as HIV and HCV remain a global health concern. Antiviral resistance is increasing due to viral mutations, necessitating the search for novel therapeutic candidates. This study evaluated the binding affinities and potential efficacy of eleven antiviral drugs and a drug candidate, AVG-388, using in silico methods against HIV and HCV target proteins. Molecular docking simulations were performed using AutoDock Vina, followed by MM/PBSA calculations to determine binding free energies. Molecular dynamics simulations were conducted using GROMACS, and Monte Carlo simulations modeled the variability in binding energies. A 3D energy landscape was mapped using Matplotlib, and a multivariate regression analysis was conducted to correlate binding energies with predicted ligand efficacy. As a result, AVG-388 demonstrated consistently strong binding affinities across HIV and HCV targets. The binding energy for HIV reverse transcriptase was -171.15 ± 2.42 kJ/mol and for HCV RdRp NS5B was -226.21 ± 3.25 kJ/mol. Sofosbuvir showed stronger binding for HCV (-256.26 ± 2.36 kJ/mol) but was less effective against HIV. Statistical analysis revealed that AVG-388 outperformed several FDA-approved antivirals, such as Remdesivir and Molnupiravir, in dual-target inhibition potential. The study highlights AVG-388 as a promising broad-spectrum antiviral candidate, demonstrating superior binding affinities for both HIV and HCV. Further in vitro and clinical evaluations are necessary to confirm its potential for treating STDs and overcoming resistance to viral infections.