Synthesis, structural studies, molecular docking and DNA binding studies of 4N-substituted hydrazinecarbothioamides

Three thiosemicarbazones of general formulae, H5C2(Ph)-CH=N-NH-C(S)-NHR [R = H (L-1), CH3 (L-2), C2H5 (L-3)] were synthesized on condensation between 4-ethylbenzaldehyde and N-4-substituted-thiosemicarbazide [2HN-NH-C(S)-NHR] and characterized using X-ray single-crystal diffraction, elemental analysis, infra red, NMR spectral analysis. Single crystal data indicates that the ligands L-1 and L-3 crystallized in monoclinic system with space group P2(1/c) and crystal L-2 in triclinic system with space group P-1 The interactions of the ligands with calf-thymus-Deoxyribo Nucleic Acid (CT-DNA) were investigated by spectrophotometric method and the results indicated that ligands bound to Deoxyribo Nucleic Acid (DNA) by groove binding mode. The docking studies of ligands with glucosamine-6-phosphate synthase revealed that the ligands are potent as a drug for target enzyme. (C) 2018 Elsevier B.V. All rights reserved.