An Efficient Synthesis of New N ‐Aryl‐ N '‐Acyl Thiourea Derivatives and Their Antimicrobial Activity, Cytotoxicity, and In Silico Studies

ABSTRACT The present study focused on an efficient synthesis using PEG‐SO 3 H catalyst, antimicrobial and cytotoxicity properties, and in silico studies of new N ‐aryl ‐N '‐acyl thiourea derivatives ( 4a‐o ). The structures of compounds 4a‐o were characterized by IR, NMR spectroscopy, and mass spectrometry. Compounds 4a‐o were evaluated for in vitro antimicrobial activity. Most of the compounds showed good antifungal activity against both fungal strains. Eleven compounds exhibited significant antifungal activity against A. niger . Of these, compounds 4b and 4f exhibited activity comparable to the reference drug fluconazole (MIC 15.62 µg/mL. Ten derivatives were active against C. albicans , with compounds 4j and 4k exhibiting MICs of 31.25 µg/mL. The in‐silico studies of compounds 4a‐o against Aspergillus fumigatus PDB ID: 5FRB, indicate that most of these compounds showed binding in the active sites of the enzyme. The compounds 4a‐o were screened for cytotoxicity against the lung cancer cell line A549 and breast cancer cell line MCF‐7. Most of the compounds showed moderate‐to‐good cytotoxicity activity with IC 50 42.78–230.17 µM against A549 and 2.17–>361.01 µM against MCF‐7 cell lines. Against MCF‐7 cell lines, the compounds 4g , 4k, and 4m showed excellent cytotoxicity activity with IC 50 2.17, 30.48, and 15.67 µM, respectively.