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Quantum descriptors of cadmium complex of sulfamethazine and free ligand sulfamethazine are calculated, and the result of these studies has revealed that complex molecule is having high negative dock energy as compared to that of free ligand. Molecular docking studies have been performed against enzyme receptor to rationalize the inhibitory properties of cadmium complex and free ligand. Results demonstrated that metal complexes are stronger inhibitors of protein molecules as compared to free ligand, which warrant further development of organo-metallics as active inhibitors. The author has synthesized and worked out the 3D structure independently to carry out density functional theory studies and Hirshfeld surface analysis of the complex. Cadmium complex of sulfamethazine has been synthesized and characterized by IR and 1H NMR spectroscopy. Antimicrobial activity has been studied with gram-positive and gram-negative bacteria to understand the biological activity of the title molecule and compared with free ligand. [ABSTRACT FROM AUTHOR]

Silver complex of 4-Amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (sulfadimethoxine) have been synthesized and characterized by IR, NMR, PL and UV spectroscopy. Silver complex of sulfadimethoxine crystallizes in monoclinic space group P21/c with lattice parameters: a = 5.9684(4)Å, b = 11.1694(4)Å, c = 22.4716(4)Å, β = 93.48(1)8. The bond lengths and bond angles of crystalline data (X-ray data) are compared with theoretical data in gaseous phase (B3LYP data). Hirshfeld surfaces and consequently the fingerprint analysis have been performed to study nature of interactions and their quantitative contributions towards crystal packing. The stability of a molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond (NBO) analysis. The calculated HOMO and LUMO energie shows that charge transfer occurs within a molecule. The atomic charge values from the Mulliken population analysis (MPA) and natural population analysis (NPA) have been measured using the B3LYP method. Furthermore, antimicrobial activity of Silver complex of sulfadimethoxine has been studied by dilution method. NLO properties like the dipole moment, polarizability, first static hyperpolarizability have been calculated to get a better cognizance of the properties of the proposed molecule. [ABSTRACT FROM AUTHOR]