Please use this identifier to cite or link to this item: https://ir.swu.ac.th/jspui/handle/123456789/27391
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dc.contributor.authorPingaew R.
dc.contributor.authorPrachayasittikul V.
dc.contributor.authorWorachartcheewan A.
dc.contributor.authorThongnum A.
dc.contributor.authorPrachayasittikul S.
dc.contributor.authorRuchirawat S.
dc.contributor.authorPrachayasittikul V.
dc.date.accessioned2022-12-14T03:17:16Z-
dc.date.available2022-12-14T03:17:16Z-
dc.date.issued2022
dc.identifier.issn24058440
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85136553173&doi=10.1016%2fj.heliyon.2022.e10067&partnerID=40&md5=9737f805bdff0a7c0046256a34c2d411
dc.identifier.urihttps://ir.swu.ac.th/jspui/handle/123456789/27391-
dc.description.abstractSulfur-containing compounds are considered as attractive pharmacophores for discovery of new drugs regarding their versatile properties to interact with various biological targets. Quantitative structure-activity relationship (QSAR) modeling is one of well-recognized in silico tools for successful drug discovery. In this work, a set of 38 sulfur-containing derivatives (Types I–VI) were evaluated for their in vitro anticancer activities against 6 cancer cell lines. In vitro findings indicated that compound 13 was the most potent cytotoxic agent toward HuCCA-1 cell line (IC50 = 14.47 μM). Compound 14 exhibited the most potent activities against 3 investigated cell lines (i.e., HepG2, A549, and MDA-MB-231: IC50 range = 1.50–16.67 μM). Compound 10 showed the best activity for MOLT-3 (IC50 = 1.20 μM) whereas compound 22 was noted for T47D (IC50 = 7.10 μM). Subsequently, six QSAR models were built using multiple linear regression (MLR) algorithm. All constructed QSAR models provided reliable predictive performance (training sets: Rtr range = 0.8301–0.9636 and RMSEtr = 0.0666–0.2680; leave-one-out cross validation sets: RCV range = 0.7628–0.9290 and RMSECV = 0.0926–0.3188). From QSAR modeling, chemical properties such as mass, polarizability, electronegativity, van der Waals volume, octanol-water partition coefficient, as well as frequency/presence of C–N, F–F, and N–N bonds in the molecule are essential key predictors for anticancer activities of the compounds. In summary, a series of promising fluoro-thiourea derivatives (10, 13, 14, 22) were suggested as potential molecules for future development as anticancer agents. Key structure-activity knowledge obtained from the QSAR modeling was suggested to be advantageous for suggesting the effective rational design of the related sulfur-containing anticancer compounds with improved bioactivities and properties. © 2022
dc.languageen
dc.publisherElsevier Ltd
dc.subjectAnticancer activity
dc.subjectQSAR
dc.subjectSulfonamide
dc.subjectThiourea
dc.titleAnticancer activity and QSAR study of sulfur-containing thiourea and sulfonamide derivatives
dc.typeArticle
dc.rights.holderScopus
dc.identifier.bibliograpycitationScientific Reports. Vol 12, No.1 (2022)
dc.identifier.doi10.1016/j.heliyon.2022.e10067
Appears in Collections:Scopus 2022

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