Synthesis, antimicrobial and antioxidant activity of triazole, pyrazole containing thiazole Derivatives and Molecular docking studies on COVID-19

An innovative heterocyclic biologically active series of triazole, pyrazole contain 2,4-disubstituted thiazole analogs 12a-l derived from p-hydroxy benzaldehyde and phenylhydrazine in excellent yields and purity. All the synthesized compounds were unambiguously identified on the basis of their spectral data analyses (IR, 1 H-NMR, 13 C-NMR spectra, and HRMS). The final derivatives were evaluated for their in vitro anti-microbial activity after thorough purification. Among all tested compounds the compound 12e , 12f and 12k possess highest growth inhibitory activity at MIC values of 4.8, 5.1 and 4.0 μg/ml respectively. The antioxidant properties of these compounds demonstrated and revealed that remarkable activity compared to the standard antioxidant by using DPPH free radical-scavenging assay. Moreover, molecular docking studies to evaluate the probable interactions with the catalytic domain of the gram-positive S. Aureus topoisomerase IV enzyme may provide new insights for developing these new hybrids as potential antimicrobial agents. The binding affinities of compounds 12a-l were ranging from -10.0 to -11.0K.cal/mol with topoisomerase IV enzyme and with COVID-19 main protease binding affinities are ranging from-8.2 to-9.3 Kcal/mol. These docking studies reveal that the compounds 12a-l could be the best inhibitors for novel SARS Cov-2 virus and have more future in discovery of potent drug candidate.