ArticleBioorganic & medicinal chemistry2025
Design, synthesis and SAR studies of N'-(Ethynylsalicylidene)arenecarbohydrazides as next-generation broad-spectrum antifungal agents.
Article in Bioorganic & medicinal chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The present study investigated whether bromine could be replaced with its bioisostere, ethynyl group, without losing potency and selectivity toward fungi, and has found that the bioisosteric replacement strategy is successfully applied to the design, synthesis and SAR study of novel 2nd-generation N'-(salicylidene)arenecarbohydrazides, bearing ethynyl groups. This study particularly focused on the broad-spectrum antifungal activities against three critical priority fungal pathogens, C. neoformans, C. albicans, and A. fumigatus to select highly promising lead compounds. Reliable QSAR models for optimization and further drug development have been successfully created using the AutoQSAR program. Also, in silico ADME/Tox predictions were performed, which predicted considerably improved ClogP values (3.26-5.66), no mutagenicity (AMES test) except for 2 compounds (with low confidence) out of 31, no hERG toxicity, no lethal toxicity (LD
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