A Synthesis, Spectral and Molecular Docking Study of Antiviral Agent

Abstract

The emergence of drug resistance in Human Immunodeficiency Virus (HIV) therapy necessitates the continuous development of novel antiviral agents targeting key viral enzymes. Reverse transcriptase (RT) plays a pivotal role in HIV replication and remains an attractive target for non-nucleoside reverse transcriptase inhibitors (NNRTIs). In the present study, a novel indolebased Schiff base, (E)-4 hydroxy-3-[(5-methoxy-1H-indol-3-yl)methyleneamino]benzoic acid (MIMH), was synthesized and evaluated for its antiviral potential through molecular docking studies. The compound was synthesized via acid-catalyzed condensation and structurally confirmed using FT-IR and ¹H NMR spectroscopy. Molecular docking was performed against HIV-1 reverse transcriptase (PDB ID: 1REV) using AutoDock Vina following protein and ligand preparation protocols. The docking results revealed a strong binding affinity, with a minimum binding energy of –11.2 kcal/mol, indicating stable interaction within the NNRTI binding pocket. Key interactions, including π–sigma, π–sulfur, carbon–hydrogen bonds, and hydrogen bonding, were identified using PyMOL and Biovia Discovery Studio. These findings highlight the potential of MIMH as a promising NNRTI candidate and support further experimental validation for antiviral drug development.