Complexation of Benzothiazole by N, N-Donor With Metal Chelators Acts as Drug Targets: Synthesis, Characterization, Quantum Chemical Calculation and Drug Binding Simulation Studies
摘要
The core objective of the current context is the designing and synthesizing of novel thiazole derivatives of Schiff base metal complexes [Cu(II), Co(II), Ni(II) and Zn(II)] has been synthesized and characterized by various physicochemical and spectroscopic techniques. DNA binding with CT DNA and antimicrobial screening emphasize the higher activity exhibited by these complexes which has a highly conjugative planar ligand, 2-amino-6-methylbenzothiazole in its natural environment that binds through groove mode of binding. The synthesized complexes showed significant antibacterial activity against a few gram + ve and gram − ve organisms when compared with the standard antibiotic Ciprofloxacin. All the complexes showed good free radical scavenging activity which is comparable to that of Vitamin C and BHT (Butylated hydroxytoluene) used as Standard. The results were indicated that Cu(II) complex could be responsible for the potential contender eliciting antioxidant activity. It can be attributed to the combined effect of the substituents and thiazole structural core present in the ligands. The Cu(II) complex was the most effective, displaying the lowest IC50 values against Caco-2 cancer cell lines, though it was still less potent than the reference drug, Doxorubicin. Computational studies using Gaussian 09 W software provided insights into the optimized molecular structures and biological accessibility of these compounds. Additionally, drug-likeness and pharmacokinetic properties were screened using the SWISS ADME online platform, evaluating the compounds for their potential as drug candidates. The results showed Cu(II) and Co(II) compounds had absolute specificity for these organisms, which implied a good application prospect in pharmaceutical probes.