Green synthesis, antibacterial and antifungal evaluation of new thiazolidine-2,4-dione derivatives: molecular dynamic simulation, POM study and identification of antitumor pharmacophore sites.

In this study, a series of thiazolidine-2,4-dione derivatives were synthesized and evaluated for antibacterial activity against Gram-positive and Gram-negative strains of , and . Newly prepared thiazolidine (TZD) derivatives were further screened separately for antifungal activity against cultures of fungal species, namely, , , and . The electron-donating substituents (-OH and -OCH) and electron-withdrawing substituents (-Cl and -NO) on the attached arylidene moieties of five-membered heterocyclic ring enhanced the broad spectrum of antimicrobial and antifungal activities. The molecular docking study has revealed that compound strongly interacts with the catalytic residues of the active site of the -carbonic anhydrase () and has the best docking score. pharmacokinetics studies showed the drug-likeness and non-toxic nature of the synthesized compounds, which indicates the combined antibacterial, antiviral and antitumor pharmacophore sites of the targeted drug. This work demonstrates that potential TZD derivatives bind to different types of bacterial and fungal pathogens for circumventing their activities and opens avenues for the development of newer drug candidates that can target bacterial and fungal pathogens.Communicated by Ramaswamy H. Sarma.