Discovery of Novel Rhizoctonia solani DHFR Inhibitors as Fungicides Using Virtual Screening

• DOI: 10.1021/acs.jafc.3c05216
• Publication Date: 2023-12-01T12:37:32Z
• Authors: Ruirui Feng; Bo Sun; Shengkai Zhang; Erzheng Su; Andrey Kovalevsky; Feng Zhang; Brad C. Bennett; Qirong Shen; Qun Wan
• Keywords: EC50; Dihydrofolate reductase; IC50

Dihydrofolate reductase (DHFR) is an essential enzyme in the folate pathway and has been recognized as a well-known target for antibacterial antifungal drugs. We discovered eight compounds from ZINC database using virtual screening to inhibit Rhizoctonia solani (R. solani), fungal pathogen crops. These were evaluated with vitro assays enzymatic activity. Among these, compound Hit8 most active R. DHFR inhibitor, IC50 of 10.2 μM. The selectivity inhibition 22.3 against human 227.7 Moreover, higher activity (EC50 38.2 mg L-1) compared validamycin A 67.6 L-1), well-documented fungicide. results suggest that may be potential Our study exemplifies computer-aided method discover novel inhibitors could plant pathogenic fungi.