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

Three thiosemicarbazones of general formulae, H5C2(Ph)CHNNHC(S)NHR [R = H (L1), CH3 (L2), C2H5 (L3)] were synthesized on condensation between 4-ethylbenzaldehyde and 4N-substituted-thiosemicarbazide [2HNNHC(S)NHR] and characterized using X-ray single-crystal diffraction, elemental analysis, infra red, NMR spectral analysis. Single crystal data indicates that the ligands L1 and L3 crystallized in monoclinic system with space group P21/c and crystal L2 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.