CRYSTAL STRUCTURE, HIRSHFELD SURFACE, DFT AND MOLECULAR DOCKING STUDIES OF (Z)-METHYL 2-((N-(2-FORMYLPHENYL)-4-METHYLPHENYLSULFONAMIDO) METHYL)-3-(4-METHOXYPHENYL) ACRYLATE

Abstract

Sulfonamide derivative was identified as potential as penicillin-binding protein 2X (PBP-2X) inhibitor and this paper describes the in-depth structural analysis. Sulfonamide compounds were analyzed by various methods such as singlecrystal X-ray diffraction, Hirshfeld surface analysis, and density functional theory, respectively. Hirshfeld surface analysis indicated that H…H, C-H…C, C-H…N, and especially C-H…O hydrogen bond interactions are the primary contributors to the intermolecular stabilization in the crystal. The sulfonamide structure was explained by X-ray structure determination and it was optimized by the DFT method with 6-311++G(d,p) basis set in the ground state. The first-order hyperpolarizability was calculated at same level of theory. FMO’s, MEP, Mulliken charges were also calculated and analyzed in detail. Molecular docking experiments revealed important intermolecular interactions between the sulfonamide derivative and penicillin-binding protein 2X. These results indicate that sulfonamide may be considered for further drug design endeavors.