Design, synthesis, molecular docking, and dynamics studies of novel thiazole-Schiff base derivatives containing a fluorene moiety and the assessment of their antimicrobial and antioxidant activity
Sumita Saznin Marufa, Tasnim Rahman, Mohammad Mostafizur Rahman, Mohammad Mostafizur Rahman, Md. Mizanur Rahman, Md. Mizanur Rahman, Samira Jarin Khan, Rownok Jahan, Hiroshi Nishino, Mohammad Sayed Alam, Md. Aminul Haque
Abstract
) than the standard ascorbic acid. Oral bioavailability and toxicological parameters were considered, and most of the compounds satisfied Lipinski's rule of five and Veber's rule, except for one violation by a few derivatives. Molecular docking and molecular dynamics simulation were performed, providing more explicit ideas on the binding interaction and stability of compounds that exhibited wet lab activity. Average RMSD and RMSF values ranged between 0.5 Å and 2.5 Å, which indicated the stability of ligands inside the complex, yielding some engrossing insights.