Bioactive Thiosemicarbazone Coordination Metal Complexes: Synthesis, Characterization, Theoretical analysis, Biological Activity, Molecular Docking and ADME analysis. 2023

Pallavi Jain, and Vijay K Vishvakarma, and Prashant Singh, and Sandeep Yadav, and Rajesh Kumar, and Sulekh Chandra, and Dinesh Kumar, and Namita Misra
Department of Chemistry, SRM Institute of Science and Technology, Delhi-NCR Campus, Modinagar, 201204, India.

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.

UI MeSH Term Description Entries
D008024 Ligands A molecule that binds to another molecule, used especially to refer to a small molecule that binds specifically to a larger molecule, e.g., an antigen binding to an antibody, a hormone or neurotransmitter binding to a receptor, or a substrate or allosteric effector binding to an enzyme. Ligands are also molecules that donate or accept a pair of electrons to form a coordinate covalent bond with the central metal atom of a coordination complex. (From Dorland, 27th ed) Ligand
D008670 Metals Electropositive chemical elements characterized by ductility, malleability, luster, and conductance of heat and electricity. They can replace the hydrogen of an acid and form bases with hydroxyl radicals. (Grant & Hackh's Chemical Dictionary, 5th ed) Metal
D008826 Microbial Sensitivity Tests Any tests that demonstrate the relative efficacy of different chemotherapeutic agents against specific microorganisms (i.e., bacteria, fungi, viruses). Bacterial Sensitivity Tests,Drug Sensitivity Assay, Microbial,Minimum Inhibitory Concentration,Antibacterial Susceptibility Breakpoint Determination,Antibiogram,Antimicrobial Susceptibility Breakpoint Determination,Bacterial Sensitivity Test,Breakpoint Determination, Antibacterial Susceptibility,Breakpoint Determination, Antimicrobial Susceptibility,Fungal Drug Sensitivity Tests,Fungus Drug Sensitivity Tests,Sensitivity Test, Bacterial,Sensitivity Tests, Bacterial,Test, Bacterial Sensitivity,Tests, Bacterial Sensitivity,Viral Drug Sensitivity Tests,Virus Drug Sensitivity Tests,Antibiograms,Concentration, Minimum Inhibitory,Concentrations, Minimum Inhibitory,Inhibitory Concentration, Minimum,Inhibitory Concentrations, Minimum,Microbial Sensitivity Test,Minimum Inhibitory Concentrations,Sensitivity Test, Microbial,Sensitivity Tests, Microbial,Test, Microbial Sensitivity,Tests, Microbial Sensitivity
D003300 Copper A heavy metal trace element with the atomic symbol Cu, atomic number 29, and atomic weight 63.55. Copper-63,Copper 63
D012545 Schiff Bases Condensation products of aromatic amines and aldehydes forming azomethines substituted on the N atom, containing the general formula R-N:CHR. (From Grant & Hackh's Chemical Dictionary, 5th ed) Schiff Base,Base, Schiff,Bases, Schiff
D013882 Thiosemicarbazones Thiosemicarbazone
D056831 Coordination Complexes Neutral or negatively charged ligands bonded to metal cations or neutral atoms. The number of ligand atoms to which the metal center is directly bonded is the metal cation's coordination number, and this number is always greater than the regular valence or oxidation number of the metal. A coordination complex can be negative, neutral, or positively charged. Metal Complexes,Complexes, Coordination,Complexes, Metal
D062105 Molecular Docking Simulation A computer simulation technique that is used to model the interaction between two molecules. Typically the docking simulation measures the interactions of a small molecule or ligand with a part of a larger molecule such as a protein. Molecular Docking,Molecular Docking Simulations,Molecular Docking Analysis,Analysis, Molecular Docking,Docking Analysis, Molecular,Docking Simulation, Molecular,Docking, Molecular,Molecular Docking Analyses,Molecular Dockings,Simulation, Molecular Docking

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