Sulfur-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 tools for successful drug discovery. In this work, a set of 38 sulfur-containing derivatives (Types I-VI) were evaluated for their anticancer activities against 6 cancer cell lines. findings indicated that compound was the most potent cytotoxic agent toward HuCCA-1 cell line (IC = 14.47 M). Compound exhibited the most potent activities against 3 investigated cell lines (i.e., HepG2, A549, and MDA-MB-231: IC range = 1.50-16.67 M). Compound showed the best activity for MOLT-3 (IC = 1.20 M) whereas compound was noted for T47D (IC = 7.10 M). Subsequently, six QSAR models were built using multiple linear regression (MLR) algorithm. All constructed QSAR models provided reliable predictive performance (training sets: R range = 0.8301-0.9636 and RMSE = 0.0666-0.2680; leave-one-out cross validation sets: R range = 0.7628-0.9290 and RMSE = 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 (, , , ) 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.
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9389185 | PMC |
http://dx.doi.org/10.1016/j.heliyon.2022.e10067 | DOI Listing |
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