COORDINATION BEHAVIOUR AND COMPUTATIONAL STUDIES OF 3-FORMYL CHROMONE N(4)-METHYL-N(4)- PHENYLTHIOSEMICARBAZONE AND ITS TRANSITION METAL COMPLEXES

This article reports on the 3-formylchromone N(4)-substituted thiosemicarbazone’s coordination behavior towards transition metal ions. CHNS analysis, magnetic moment, thermal analysis, IR, UV, NMR, and EPR spectroscopy were used to characterize the compounds. Moreover, DFT, insilico ADME, and docking studies of the ligand were done. Based on the spectral results, copper, cobalt, and nickel complexes had square planar geometry. Conversely, the manganese complex has octahedral geometry. The Gaussian 09 program is utilized for DFT studies. The GLIDE program was used for docking calculations. As receptor molecules, histone deacetylase, ribonucleotide reductase, and DNA methyltransferase were chosen. The SwissADME tool was used to evaluate the pharmacokinetics of the ligand. Based on Lipinski's rules, the estimation of insilico ADMET discovered that ligands procure significant drug-likeness characteristics. Its ability to block histone deacetylase 8 (PDB ID 1T69) protein is shown by docking calculations, and its proper action can be further confirmed in wet lab tests.