{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["10(36)"],"submitter":["Srivastava S"],"pubmed_abstract":["<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 deriv"],"journal":["ACS omega"],"pagination":["41158-41173"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12444595"],"repository":["biostudies-literature"],"pubmed_title":["Design, &lt;i&gt;In Silico&lt;/i&gt; Screening, Synthesis, and In Vitro Assessment of 1,4-Naphthoquinone-Tethered Hybrid Molecules to Explore Their Anticancer and Antimicrobial Potential."],"pmcid":["PMC12444595"],"pubmed_authors":["Srivastava S","Upadhyay HC","Sharma A","Maurya HK","Goswami P","Rashmi M","Koch B"],"additional_accession":[]},"is_claimable":false,"name":"Design, &lt;i&gt;In Silico&lt;/i&gt; Screening, Synthesis, and In Vitro Assessment of 1,4-Naphthoquinone-Tethered Hybrid Molecules to Explore Their Anticancer and Antimicrobial Potential.","description":"<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 deriv","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Sep","modification":"2026-07-15T12:32:30.172Z","creation":"2026-07-04T03:13:24.372Z"},"accession":"S-EPMC12444595","cross_references":{"pubmed":["40978379"],"doi":["10.1021/acsomega.5c03820"]}}