Bioactive Thiosemicarbazone Coordination Metal Complexes: Synthesis,Characterization, Theoretical analysis,Biological Activity,Molecular Docking and ADME analysis** |
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Authors: | Dr. Pallavi Jain Dr. Vijay K. Vishvakarma Prof. Prashant Singh Sandeep Yadav Dr. Rajesh Kumar Prof. Sulekh Chandra Prof. Dinesh Kumar Dr. Namita Misra |
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Affiliation: | 1. Department of Chemistry, SRM Institute of Science and Technology, Delhi-NCR Campus, Modinagar, 201204 India;2. Department of Chemistry, Atma Ram Sanatan Dharma College, New Delhi, India -, 110021;3. Department of Chemistry, R.D.S College, B.R.A.Bihar University, Muzaffarpur, 842002 India;4. Department of Chemistry, Zakir Husain Delhi College, New Delhi, 110002 India;5. School of Chemical Sciences, Central University of Gujarat, Gandhinagar, 382030 India;6. Department of Chemistry, Silver Oak University, Ahmedabad, Gujarat, India, 382481 |
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Abstract: | Mn(II) and Cu(II) complexes having the formula [M(L)2]X2 of ligand, i. e., 2-acetyl-5-methylfuranthiosemicarbazone were synthesized. Various analytical and spectroscopic techniques described the structure of synthesized complexes. Molar conductance confirmed the electrolytic nature of the complexes. The theoretical study of the complexes explained the structural property and reactivity. The chemical reactivity, interaction and stability of the ligand and metal complexes were studied with the help of global reactivity descriptors. MEP analysis was used to investigate the charge transfer in the ligand. The biological potency was evaluated against two bacteria and two fungi. Complexes demonstrated superior inhibitory action to ligand. The inhibitory effect was also checked at the atomic scale using molecular docking, which confirmed the experimental results. Cu(II) complex was shown to have the most inhibitory effect in experimental and theoretical studies. To check the bioavailability and drug-likeness, ADME analysis was also done. |
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Keywords: | ADME analysis biological potency computational analysis molecular docking theoretical analysis thiosemicarbazone complexes |
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