{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T16:25:43Z","timestamp":1789748743577,"version":"4.0.1"},"reference-count":119,"publisher":"MDPI AG","issue":"14","license":[{"start":{"date-parts":[[2025,7,14]],"date-time":"2025-07-14T00:00:00Z","timestamp":1752451200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Deanship of Scientific Research at Imam Mohammad Ibn Saud Islamic University (IMSIU)","award":["IMSIU-DDRSP2501"],"award-info":[{"award-number":["IMSIU-DDRSP2501"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Cancer remains one of the leading causes of death globally, highlighting the urgent need for novel anticancer therapies with higher efficacy and reduced toxicity. Similarly, the rise in multidrug-resistant pathogens and emerging infectious diseases underscores the critical demand for new antimicrobial agents that target resistant infections through unique mechanisms. This study used computational approaches to investigate twenty quinolone\u2013triazole and conazole\u2013triazole hybrid derivatives as antimicrobial and anticancer agents (1\u201320) with nine reference drugs. By studying their interactions with 6 bacterial DNA gyrase and 10 cancer-inducing target proteins (E. faecalis, M. tuberculosis, S. aureus, E. coli, M. smegmatis, P. aeruginosa and EGFR, MPO, VEGFR, CDK6, MMP1, Bcl-2, LSD1, HDAC6, Aromatase, ALOX15) and comparing them with established drugs such as ampicillin, cefatrizine, fluconazole, gemcitabine, itraconazole, ribavirin, rufinamide, streptomycin, and tazobactam, compounds 15 and 16 emerged as noteworthy antimicrobial and anticancer agents, respectively. In molecular dynamics simulations, compounds 15 and 16 had the strongest binding at \u221210.6 kcal mol\u22121 and \u221212.0 kcal mol\u22121 with the crucial 5CDQ and 2Z3Y proteins, respectively, exceeded drug-likeness criteria, and displayed extraordinary stability within the enzyme\u2019s pocket over varied temperatures (300\u2013320 K). In addition, we used density functional theory (DFT) to calculate dipole moments and molecular orbital characteristics and analyze the thermodynamic stability of putative antimicrobial and anticancer derivatives. This finding reveals a well-defined, possibly therapeutic relationship, supported by theoretical and future in vitro and in vivo studies. Compounds 15 and 16, thus, emerged as intriguing contenders in the fight against infectious diseases and cancer.<\/jats:p>","DOI":"10.3390\/ijms26146752","type":"journal-article","created":{"date-parts":[[2025,7,15]],"date-time":"2025-07-15T09:45:52Z","timestamp":1752572752000},"page":"6752","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["In Silico Evaluation of Quinolone\u2013Triazole and Conazole\u2013Triazole Hybrids as Promising Antimicrobial and Anticancer Agents"],"prefix":"10.3390","volume":"26","author":[{"given":"Humaera Noor","family":"Suha","sequence":"first","affiliation":[{"name":"Department of Biochemistry and Microbiology, North South University, Dhaka 1229, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mansour H.","family":"Almatarneh","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Raymond A.","family":"Poirier","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Memorial University, St. John\u2019s, NL A1B 3X7, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5518-2345","authenticated-orcid":false,"given":"Kabir M.","family":"Uddin","sequence":"additional","affiliation":[{"name":"Department of Biochemistry and Microbiology, North South University, Dhaka 1229, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,7,14]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Kakkar, S., Kumar, S., Lim, S.M., Ramasamy, K., Mani, V., Shah, S.A.A., and Narasimhan, B. 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