Synthesis, structure, Hirschfeld surface analysis and Molecular docking studies of polymorphus of 4-amino 3-nitrobenzoic acid

Abstract

Abstract Single crystals of 4-amino-3-nitrobenzoic acid polymorphic structure (4-A3NBA-P) suitable for X-ray analysis were obtained by the slow evaporation method. New compound structure were studied by IR and UV spectroscopy, thermogravimetric analysis, elemental analysis, as well as Hirshfeld surface analysis and Molecular Docking. Two independently crystallographically distinct molecules that differ only slightly in their geometrical properties make up the compound's asymmetric unit. Depicts the compound's packing diagram, which is made up of four molecules of 4-A3NBA-P. The previously reported 4-A3NBA-P belongs to the monoclinic crystal system with centric space group P21/c (at 100 K) and one molecule in the asymmetric unit, whereas the crystal packs in the triclinic system with a centrosymmetric space group Pī. The cumulative expanse of the Hirschfeld surface encompasses 362.65 Å2. Within this intricate mosaic, a substantive 41.9% is ascribed to interactions of the O•••H/H•••O ilk, while a notable 21.8% is attributable to H•••H interactions. According to molecular docking experiments, the ligand has a strong propensity to bind to KDM4 proteins and the binding energy has improved. The obtained antimicrobial activity data attest that the compounds under study have some antibiotic potential and can be used to make preparations to slow the growth and development of pathogenic bacteria.