127 weight ligands, few thiazole coupled with Schiff's base and their metal complexes were synthesized and biologically evaluated. Methods & Materials: A novel series of thiazole derivatives were rationally designed by Computer Assisted Drug Design (CADD) approach (VLife Science ® ). The optimized scaffold was synthesized in multiple steps from thiosemicarbazide and was suitably cyclized to get corresponding active 2,4-di-substitued thiazole derivatives. Metal complexes of thiazoles were

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... prepared using salts of d-block compounds (copper, nickel and cobalt) as per protocol designed in our laboratory. The modern analytical techniques (UV-Vis, IR, NMR, MS, RS, XRD, AAS, MM, MC) revealed that the results were in full agreement with their assigned chemical structures. All the synthesized compounds were screened for their anti-microbial activity according to standard protocol against bacterial strains (E. coli, MTCC-1687; S. aureus, MTCC-2940; B. subtilis, MTCC-441; and K. pneumonia, MTCC-3040). The nucleolytic activity of compounds and metal complexes were evaluated using gel electrophoresis employing E. coli plasmid pBR322. Results: Among them, para-substituted (halogenated) thiazoles exhibited excellent anti-bacterial activity against E. coli, S. aureus, and K. pneumonia. Nearly all compounds exhibited moderate to high nuclease activity. The copper complexes showed moderate nuclease activity while cobalt and nickel complexes displayed excellent nuclease activity. The in silico docking study performed revealed the binding orientations of these compounds at active site amino acid residues ASN 165 and GLU 40 (PDB ID: 1AHP), amino acid residues TYR 151 and GLY 18 (PDB ID: 2C44) and amino acid residues ARG 73 and ASP 76 (PDB ID: 1K6W) of crystal structure of E. coli metabolic enzymes. Conclusion: From this study, it can be concluded that the novel molecules have tremendous anti-microbial and nuclease activity. This research helps in understanding mechanism of action of thiazole based anti-microbials and it may possibly be used as template for searching potent anti-microbial agents in future. http://dx.