Crystallographic, Quantum Chemical and Molecular Docking Analysis of a Benzoic Acid Derivative

The compound 2-(3-phenyl)-5-((m-toluloxy) methyl)-4H-1,2,4-triazole-4-yl) benzoic acid (PTMTBA) has been characterized using various analytical techniques such as NMR, FT-IR, and single crystal X-ray diffraction. The molecular structure reveals some fascinating features. The O1—H1…N4 and C—H…π intermolecular hydrogen bonding between molecules constitute a three-dimensional molecular network. The crystal structure has been optimized using both Hartree-Fock (HF) and Density functional theory (DFT) calculations. The molecular electrostatic potential (MEP) and frontier molecular orbitals (FMOs) of the molecule have been analyzed to gain insight into its physical and chemical properties. 3D Hirshfeld surfaces and allied 2D fingerprint plots have been analyzed for molecular interactions. The molecule docks very well with the target protein (PDB code: 3FFP), indicating it to be an effective inhibitor of carbonic anhydrase.