Speculative analysis on the electronic structure, IR assignments and molecular docking of N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide, an anti-amoebic agent.

An exhaustive quantum mechanical calculations on a pharmaceutically critical molecule N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide have been investigated through the B3LYP/6-31G∗∗ Density Functional and HF/6-31G∗∗ Wave Function techniques. Physicochemical parameters along with the advanced electronic structure parameters like; MEP (molecular electrostatic potentials) and highest occupied & lowest unoccupied molecular orbitals (HOMO-LUMO) analysis have additionally been scanned over both methods. The computed HOMO-LUMO energy demonstrates that charge exchange takes place inside the molecule. The estimated small HOMO-LUMO energy gap, through both methods, indicates that the molecule is chemically reactive. Further, the IR vibrational spectra of the molecule have been assigned in the region 400-4000 cm through the DFT technique. The anticipated vibrational assignments have been compared with the experimental values accounted for in the literature. To comprehend the mode of binding, docking investigations of the molecule alongwith the co-crystallized metronidazole (MNZ) molecule were accomplished with O-acetyl-serine-sulfhydrylase (OASS) enzyme using GLIDE-SP and GLIDE-XP modules. Docking simulations and reported biological activities (IC50) demonstrate that the title molecule may act as a lead molecule for constraining the progression of illness.