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

Krishna, P Murali and Reddy, NB Gopal and Harish, BG and Patil, Yogesh P and Nethaji, Munirathnam (2019) Synthesis, structural studies, molecular docking and DNA binding studies of N-4-substituted hydrazinecarbothioamides. In: JOURNAL OF MOLECULAR STRUCTURE, 1175 . pp. 97-104.

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Abstract

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.

Item Type:	Journal Article
Publication:	JOURNAL OF MOLECULAR STRUCTURE
Publisher:	ELSEVIER SCIENCE BV
Additional Information:	Copy right for this article belong to ELSEVIER SCIENCE BV
Keywords:	Thiosemicarbazone; Schiff bases; Crystal structure; CT-DNA; Molecular docking
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	26 Nov 2018 15:11
Last Modified:	26 Nov 2018 15:11
URI:	http://eprints.iisc.ac.in/id/eprint/61159

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