biostudies-literatureUnknown10(36)Srivastava S<i>In silico</i> 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 (<b>9</b>), thymol (<b>10</b>), and uracil (<b>17</b>) exhibited a promising minimum inhibitory effect (MIC = 4-12 μg/mL) against the Gram-positive bacteria <i>Bacillus cereus</i> and <i>B. subtilis</i>, as well as the Gram-negative bacteria <i>Serratia marcescens</i> and <i>Escherichia coli</i>, along with antifungal activity against the strains <i>Alternaria alternata</i> and <i>Aspergillus niger</i>. The derivACS omega41158-41173https://www.ebi.ac.uk/biostudies/studies/S-EPMC12444595biostudies-literatureDesign, <i>In Silico</i> Screening, Synthesis, and In Vitro Assessment of 1,4-Naphthoquinone-Tethered Hybrid Molecules to Explore Their Anticancer and Antimicrobial Potential.PMC12444595Srivastava SUpadhyay HCSharma AMaurya HKGoswami PRashmi MKoch BfalseDesign, <i>In Silico</i> Screening, Synthesis, and In Vitro Assessment of 1,4-Naphthoquinone-Tethered Hybrid Molecules to Explore Their Anticancer and Antimicrobial Potential.<i>In silico</i> 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 (<b>9</b>), thymol (<b>10</b>), and uracil (<b>17</b>) exhibited a promising minimum inhibitory effect (MIC = 4-12 μg/mL) against the Gram-positive bacteria <i>Bacillus cereus</i> and <i>B. subtilis</i>, as well as the Gram-negative bacteria <i>Serratia marcescens</i> and <i>Escherichia coli</i>, along with antifungal activity against the strains <i>Alternaria alternata</i> and <i>Aspergillus niger</i>. The deriv2025-01-01T00:00:00Z2025 Sep2026-07-15T12:32:30.172Z2026-07-04T03:13:24.372ZS-EPMC124445954097837910.1021/acsomega.5c03820