SYNTHESIS, CRYSTAL STRUCTURE, QUANTUM CHEMICAL CALCULATION AND MOLECULAR DOCKING ON (E)-1-(4-FLUOROBENZYLIDENE)-4-(3,5-DIMETHYLPHENYL)THIOSEMICARBAZONE

In this present work, a novel (E)-1-(4-fluorobenzylidene)-4-(3,5-dimethylphenyl)thiosemicarbazone was prepared and characterized by elemental analysis, FT-IR, NMR and X-ray single crystal diffraction techniques. The synthetized compound crystallized in orthorhombic space group Fdd2 with a = 55.69(2), b = 13.782(4), c = 8.243(3) angstrom, alpha = 90.00 degrees, beta = 90.00 degrees, gamma = 90.00 degrees, C16H16FN3S, Mr = 301.38, V = 6327(4) angstrom(3), Z = 16, D-c = 1.266 g.cm(-1), F(000) = 2528, the final R = 0.0562 and omega R (I > 2 square(I)) = 0.1312. The conformers of the local and global minimum energy of the synthetized compound were obtained by potential energy surface (PES) scan. The intermolecular hydrogen bonds and strength were confirmed by Hirshfeld surface analysis. The intramolecular weak non-covalent interactions were exhibited through reduced density gradient (RDG) function. The electronic transitions between orbitals of the synthetized compound were discussed by UV-Visible spectra and HOMO-LUMO analysis. The nucleophilic and electrophilic reaction sites were predicted through electrostatic potential (ESP). The binding mode of the synthetized compound with receptor protein (1NMT) was evaluated by molecular docking.