Molecular Docking and Molecular Dynamics Simulations of Synthesized Thiazole‐Isatin‐1,2,3‐triazole Hybrids as Promising Inhibitors for DNA Gyrase and 14α‐Sterol Demethylase

In the present work, a new class of thiazole‐isatin‐1,2,3‐triazole hybrids (5a‐5p) and precursor alkyne hybrids (6a‐6d) has been reported with their in‐silico studies. After structural identifications using different spectroscopic technique such as FTIR, 1H and 13C NMR and HRMS, the synthesized hybrids were explored for their biological potential using molecular docking and molecular dynamics calculations. Molecular docking results revealed that compound 5j showed maximum binding energy i.e. ‐10.3 and ‐12.6 kcal/mol against antibacterial and antifungal enzymes; 1KZN (E. coli) and 5TZ1 (C. albicans), respectively.Top of FormBottom of Form Molecular dynamics simulations for the best molecule (100 ns) followed by PBSA calculations suggested a stable complex of 5j with 5TZ1 with binding energy of ‐118.760 kJ/mol as compared to 1KZN (‐94.593 kJ/mol). The mean RMSD values for the 1KZN with 5j complex remained approximately 0.175 nm throughout all the time span of 100 ns in the production stages and is in the acceptable range. Whereas, 5TZ1 with 5j complex, RMSD values exhibited variability within the range of 0.15 to 0.25 nm.