Spectroscopic Approach, Biological Evaluation, DFT, Molecular Docking Analysis of 4-Acetamido-3-Nitrobenzoic Acid and its Derivatives

The recently emerged COVID-19 virus has led to a significant loss of life, resulting in the tragic demise of hundreds of thousands of individuals and has triggered a global sense of apprehension, posing a formidable challenge to the world’s most sophisticated healthcare defenses. In this current study, we have suggested that the molecule 4-Acetamido-3-nitrobenzoic acid (ANBA) and its derivatives hold promise as potential antiviral agents for treatment of COVID-19. Our approach involves utilizing DFT and molecular docking calculations to explore their therapeutic potential. We employed density functional theory (DFT) at the B3LYP/6-311G level to analyze molecular geometries, electronic characteristics, and molecular electrostatic potential. Our findings revealed a strong concurrence between the theoretical calculations and experimental data in terms of geometric parameters such as bond lengths and bond angles. We conducted a frontier orbitals analysis at the same theoretical level to assess charge transfer within the molecule. Additionally, to enhance the description of the Frontier Molecular Orbitals (FMOs), we calculated the density of states. Molecular electrostatic potential maps were also generated to gain insights into the molecule's chemical reactivity and depict intermolecular interactions. These comprehensive investigations have greatly aided in characterizing the reactivity of the compounds under examination. To examine ANBA's performance within a living organism and compute its physicochemical characteristics, we conducted an ADMET analysis utilizing SwissADME. Also, we conducted docking calculations to assess the pharmaceutical activities of 4-Acetamido-3-nitrobenzoic acid (ANBA) and its derivatives in combating coronavirus diseases. The selection of these ligands was driven by their established antiviral properties.