Search

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]

The cadmium complex of picoline and sulfadiazine, a constituent of the triple sulfa drug, was synthesized and characterized by IR, NMR, and PL. It crystallizes in the orthorhombic space group Pca21 with the lattice parameters a = 13.73(10) Å, b = 17.0800(13) Å and c = 14.0558(11) Å. The experimental geometric data of the crystalline compound were compared with theoretical data in gaseous phase (B3LYP data). The HOMO and LUMO energy of the title molecule were calculated to get better knowledge of the reactivity and charge transfer properties. In addition, charge distributions from a Mullikan population, natural population, and NBO analysis were performed using the B3LYP method. Cadmium complex of sulfadiazine has been synthesized and characterized by X-ray crystallography with secondary ligand β-picoline [ABSTRACT FROM AUTHOR]

The synthesis of the compound and its crystal structure having a monoclinic crystal system has been reported earlier. Optimized bond lengths and angles are showing good agreements with experimental data using DFT/B3LYP method. Energy of highest occupied molecular orbital and lowest unoccupied molecular orbital has been predicted to analyze the stabilities of compound. Crystal explorer 17.5 helps to visualize intermolecular interactions and its contributions to each interaction within molecule. The preeminence of dispersion energy component over the other components was established by interaction energy calculations and lattice energy framework analysis using same software. The molecular docking study was performed for molecule using AutoDock software. [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]

Silver complex of sulfapyridine has been synthesized and characterized by IR, NMR and PL. The crystal structure has been determined by X-ray diffraction technique. Silver complex of sulfapyridine with secondary ligand pyridine crystallizes in monoclinic space group P21/n with lattice parameter: a = 17.8075(4)Å, b = 10.7885(3)Å, c = 17.8075(4)Å, β = 94.12(1)Å and Z = 4. To study the nature of intermolecular interactions and their quantitative contributions towards the crystal packing, Hirshfeld surfaces and accordingly the fingerprint plot analysis have been performed. Molecular properties such as NBO analysis, Homo-Lumo energy calculation have been carried out by DFT method. Furthermore, the antimicrobial activity of silver complex of sulfapyridine and free ligand is studied by the dilution method. [ABSTRACT FROM PUBLISHER]

• The purity and binding of the Zn with SST ligand is confirmed using FT-IR spectroscopy. • Crystal structure of Zn-SST complex is determined from SXRD technique. • Visualization of the intermolecular interactions within the crystal, the Hirshfeld surface analysis has been performed. • The molecular docking study complements the DNA interaction study, confirming intercalation mode of binding of the complex to DNA. The zinc complex of succinylsulfathiazole with coordinated 3-methyl pyridine (Zn-SST) was successfully synthesized using reflux method. Its chemical component and properties were determined by FT-IR technique. The crystal structure of the complex, [{Zn(SST)(3-methyl pyridine) 2 }(3-methyl pyridine)(H 2 O)] has been successfully explored through single crystal X-ray diffraction technique. An asymmetric unit of the complex consists of one molecule of SST ligand, two molecules of coordinated secondary ligand, 3-methyl pyridine along with one water molecule and one free molecule of 3-methyl pyridine. The metal Zn exhibits distorted tetrahedral coordination in the molecular complex being coordinated to two nitrogen atoms of two 3-methyl pyridine molecules, to carbonyl oxygen O1 of the tail end of bidentate SST ligand and the fourth coordination is due to hetero N3 of the thiazolate ring of inversely related SST ligand at - x + 1, - y + 1, - z. To have a better visualization of the intermolecular interactions within the crystal, the Hirshfeld surface (HS) analysis has been performed. Furthermore, lipophilicity index represents significant biological activity (log P = 3.75) of the molecule, correlates well with the contribution of C...H/H...C (17%) interactions. Additionally, the DNA interaction studies revealed that complex is exhibited groove binding mode interactions with ct-DNA and this interaction is nicely visualized by docking studies. [ABSTRACT FROM AUTHOR]