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The screening process was performed using 46 compounds, and the best-scoring model with the top statistical values was considered for bacterial and fungal targets Bacillus subtilis and Candida albicans. As a result of 3D-QSAR analysis, compound 4v-(S)- and 4v-(R)-isomers were found to be more potent compared to the standard drugs tetracycline and fluconazole, respectively. Furthermore, the enantiomerically pure isomers 4q, 4d\u2032, 4n, 4f\u2032, 4v, 4q\u2032, 4c, and 4p\u2032 were found to be more potent than tetracycline and fluconazole to inhibit the bacterial and fungal growth against B. subtilis, Salinivibrio proteolyticus, C. albicans, and Aspergillus niger, respectively. Molecular docking analysis shows that with the glide score of \u221210.261 kcal\/mol, 4v-(R)-isomer was found to be more potent against the fungal target C. albicans and may target the 14-\u03b1 demethylase than fluconazole. Furthermore, all compounds\u2019 antiproliferative activity results showed that 4o\u2032 exhibited GI50 values between 8.8 and 34 \u03bcM against six solid tumor cell lines. Following the greater potential of 4o\u2032 toward the HeLa cell line, its kinetics study and live cell imaging were carried out. These outcomes highlight the acceptance and safety as well as the potential of compounds as effective antiproliferative and antifungal agents.<\/jats:p>","DOI":"10.1021\/acsomega.4c09899","type":"journal-article","created":{"date-parts":[[2025,2,10]],"date-time":"2025-02-10T23:29:36Z","timestamp":1739230176000},"page":"7013-7026","source":"Crossref","is-referenced-by-count":7,"title":["QSAR, Antimicrobial,\nand Antiproliferative Study of\n(\n                    <i>R<\/i>\n                    \/\n                    <i>S<\/i>\n                    )\u20112-Thioxo-3,4-dihydropyrimidine-5-carboxanilides"],"prefix":"10.1021","volume":"10","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6958-8568","authenticated-orcid":true,"given":"Mehul\nP.","family":"Parmar","sequence":"first","affiliation":[{"name":"Sardar Patel University , , , ,","place":["Vallabh Vidyanagar, Gujarat, India, 388120"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anwesha","family":"Das","sequence":"additional","affiliation":[{"name":"Sanaka Educational Trust Group of Institutions (SETGOI) , , Malandighi, , ,","place":["Durgapur, West Bengal, India, 713212"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6979-3657","authenticated-orcid":true,"given":"Disha P.","family":"Vala","sequence":"additional","affiliation":[{"name":"Sardar Patel University , , , ,","place":["Vallabh Vidyanagar, Gujarat, India, 388120"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Savan S.","family":"Bhalodiya","sequence":"additional","affiliation":[{"name":"Sardar Patel University , , , ,","place":["Vallabh Vidyanagar, Gujarat, India, 388120"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chirag D.","family":"Patel","sequence":"additional","affiliation":[{"name":"Sardar Patel University , , , ,","place":["Vallabh Vidyanagar, Gujarat, India, 388120"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shana","family":"Balachandran","sequence":"additional","affiliation":[{"name":"Sathyabama Institute of Science and Technology , , , ,","place":["Chennai, Tamil Nadu, India, 600119"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nagesh Kumar","family":"Kandukuri","sequence":"additional","affiliation":[{"name":"YMC Application Lab , Plot No. 78\/A\/6, Phase VI, Industrial Park Jeedimetla , Gajularamaram Village, Quthbullapur, Medchal, , ,","place":["Hyderabad, Telangana, India, 500055"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shreya","family":"Kashyap","sequence":"additional","affiliation":[{"name":"University of Dundee , , ,","place":["Dundee, U.K., DD1 9SY"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Adam N.","family":"Khan","sequence":"additional","affiliation":[{"name":"Universidad de La Laguna , , Avda. Astrofi\u0301sico Francisco Sa\u0301nchez 2 , ,","place":["La Laguna, Spain, 38206"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aday","family":"Gonza\u0301lez-Bakker","sequence":"additional","affiliation":[{"name":"Universidad de La Laguna , , Avda. Astrofi\u0301sico Francisco Sa\u0301nchez 2 , ,","place":["La Laguna, Spain, 38206"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Madan Kumar","family":"Arumugam","sequence":"additional","affiliation":[{"name":"Sathyabama Institute of Science and Technology , , , ,","place":["Chennai, Tamil Nadu, India, 600119"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6268-6552","authenticated-orcid":true,"given":"Jose\u0301 M.","family":"Padro\u0301n","sequence":"additional","affiliation":[{"name":"Universidad de La Laguna , , Avda. 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Funct. Biomater."},{"issue":"6","key":"2026081811191544000_cit33","doi-asserted-by":"publisher","first-page":"S204","DOI":"10.4103\/ccd.ccd_869_17","article-title":"Comparative\nEvaluation of Antimicrobial Efficacy of\nSilver Nanoparticles and 2% Chlorhexidine Gluconate When Used Alone\nand in Combination Assessed Using Agar Diffusion Method: An: In vitro:\nStudy","volume":"9","author":"Charannya","year":"2018","journal-title":"Contemp. Clin. Dent."},{"key":"2026081811191544000_cit34","doi-asserted-by":"publisher","first-page":"102068","DOI":"10.1016\/j.eti.2021.102068","article-title":"Removal of microbial pathogens and anticancer activity\nof synthesized nano-thymoquinone from Nigella sativa seeds","volume":"24","author":"Gnanasekaran","year":"2021","journal-title":"Environ. Technol. Innovation"},{"key":"2026081811191544000_cit35","doi-asserted-by":"publisher","first-page":"1639","DOI":"10.3389\/fmicb.2018.01639","article-title":"Antimicrobial\nproperties and mechanism of action of\nsome plant extracts against food pathogens and spoilage microorganisms","volume":"9","author":"Gonelimali","year":"2018","journal-title":"Front. Microbiol."},{"issue":"11","key":"2026081811191544000_cit36","doi-asserted-by":"publisher","first-page":"757","DOI":"10.1093\/jnci\/83.11.757","article-title":"Feasibility\nof a High-Flux\nAnticancer Drug Screen Using a Diverse Panel of Cultured Human Tumor\nCell Lines","volume":"83","author":"Monks","year":"1991","journal-title":"J. Natl. Cancer Inst."},{"key":"2026081811191544000_cit37","doi-asserted-by":"publisher","first-page":"4331","DOI":"10.3390\/ijms20184331","article-title":"Molecular Docking:\nShifting Paradigms in Drug Discovery","volume":"20","author":"Pinzi","year":"2019","journal-title":"Int. J.\nMol. Sci."},{"key":"2026081811191544000_cit38","doi-asserted-by":"publisher","first-page":"101362","DOI":"10.1016\/j.rechem.2024.101362","article-title":"Tryptophan-based\nfluorescent sensor for selective Cu2+ detection in aqueous media and\nits docking study for anticancer effects","volume":"7","author":"Ziarani","year":"2024","journal-title":"Results\nChem."},{"key":"2026081811191544000_cit39","doi-asserted-by":"publisher","first-page":"139747","DOI":"10.1016\/j.molstruc.2024.139747","article-title":"Crystal structure,\nHirshfeld surface analysis, computational study and molecular docking\nsimulation of 4-aminoantipyrine derivative","volume":"1320","author":"Tahir","year":"2025","journal-title":"J. Mol. Struct."},{"key":"2026081811191544000_cit40","doi-asserted-by":"publisher","first-page":"137337","DOI":"10.1016\/j.molstruc.2023.137337","article-title":"Investigating the\nrole of indole and quinazolinone-based hybrid analogues with ketoamide\nfragment and alkyl extension for potential PL inhibition","volume":"1301","author":"Nandi","year":"2024","journal-title":"J. Mol. Struct."},{"issue":"24","key":"2026081811191544000_cit41","doi-asserted-by":"publisher","first-page":"15400","DOI":"10.1080\/07391102.2023.2189476","article-title":"Network pharmacology\nand molecular\nmodelling study of Enhydra fluctuans for the prediction of the molecular\nmechanisms involved in the amelioration of nephrolithiasis","volume":"41","author":"Chattaraj","year":"2023","journal-title":"J. Biomol. Struct. 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