The widespread use of conventional antibiotics has contributed to the spread of several resistant harmful bacterial
species. Therefore, we aimed to discover the new sulfathiazole derivatives against methicillin-resistant Staphylococcus aureus
(MRSA). In this study, 70 new sulfathiazole derivatives were designed based on the synthetic possibility. From the 70 designed
molecules, we screened potent 5 active molecules (Mol-1, Mol-5, Mol-6, Mol-10, Mol-13) based on the molecular docking
studies on MRSA receptors and ADMET analysis. According to this work, the selected five molecules show good binding
affinity with the MRSA receptor and drug-like properties. Moreover, these selected compounds were synthesized and
determined their biological activity against MRSA and wild-type S. aureus. The in-vitro results revealed that the virtually
screened and synthesized compounds displayed very good activity against MRSA and wild-type S. aureus. These findings
showed us that Mol-1, Mol-5, Mol-6, Mol-10, and Mol-13 could be lead compounds to discover new antibacterial candidates
against MRSA.
Key words: MRSA, sulfathiazole, Docking, ADMET, Virtual screening
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