Design, Synthesis, Antimicrobial Activity and Molecular docking Studies of Pyridine Based Thiazolidine-4-one and Its 5-Arylidene Derivatives

Abstract This study analysed the interactions between the chemical structures and antimicrobial activities of various functional groups containing organic compounds. The spectral methods confirmed the structure of these compounds after efficient synthesis was carried out. Two Gram-positive and two Gram-negative bacteria were tested for in vitro antibacterial activity of the synthesised compounds. For antifungal activity, three fungal strains were tested. Compound 5n showed a potent inhibitory effects against E. coli and P. aeruginosa with MIC values of 12.5 µg/ml and 6.25 µg/ml, respectively (Glide Docking score: -9.190). S. aureus and S. pyogenus were both positively affected by compound 5i with MIC values of 12.5 µg/ml and 25 µg/ml, respectively (Glide Docking score: -9.111). Based on the results, compounds 5a and 5f have excellent activity against C. albicans with MIC values of 200 µg/ml. Molecular docking study against microbial peptide deformylase could provide insight into the binding affinity and orientation of the active site. A very significant correlation was obtained between the in silico binding affinity data with an average Glide docking score of -8.412 and Glide binding energy: -43.074 kcal/mol. Compound 5n produced a relatively higher binding affinity (Glide dock score: -9.190 and Glide binding energy: -51.226 kcal/mol) which was also translated in its higher antimicrobial activity. GRAPHICAL ABSTRACT