Design, <i>In Silico</i> Screening, Synthesis, and In Vitro Assessment of 1,4-Naphthoquinone-Tethered Hybrid Molecules to Explore Their Anticancer and Antimicrobial Potential.

ABSTRACT: In silico docking and ADMET-based screening were applied to an in-house library of 52 virtual hybrids of 1,4-naphthoquinone substituted with natural moieties. Promising multidisease targeting hybrids with suitable druggability were synthesized and evaluated in vitro for their antibacterial, antifungal, and anticancer activities. The hybrid of 1,4-naphthoquinone with menthol (9), thymol (10), and uracil (17) exhibited a promising minimum inhibitory effect (MIC = 4-12 μg/mL) against the Gram-positive bacteria Bacillus cereus and B. subtilis, as well as the Gram-negative bacteria Serratia marcescens and Escherichia coli, along with antifungal activity against the strains Alternaria alternata and Aspergillus niger. The deriv

SUBMITTER: Srivastava S 

PROVIDER: S-EPMC12444595 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature