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Full-Text Articles in Physical Sciences and Mathematics
Investigation Of The Structural And Physicochemical Requirements Of Quinoline-Arylamidine Hybrids For The Growth Inhibition Of K562 And Raji Leukemia Cells, Vesna Rastija, Marijana Jukic, Teuta Opacak-Bernardi, Luka Krstulovic, Ivana Stolic, Ljubica Glavac-Obrovac, Miroslav Bajic
Investigation Of The Structural And Physicochemical Requirements Of Quinoline-Arylamidine Hybrids For The Growth Inhibition Of K562 And Raji Leukemia Cells, Vesna Rastija, Marijana Jukic, Teuta Opacak-Bernardi, Luka Krstulovic, Ivana Stolic, Ljubica Glavac-Obrovac, Miroslav Bajic
Turkish Journal of Chemistry
Quantitative structure-activity relationship (QSAR) analysis of 28 quinoline-arylamidine (CQArA) hybrids against two leukemia cells, K562 and Raji, was performed. Multiple linear regression (MLR) models were obtained by genetic algorithm. The best models involved the following descriptors: radial distribution function (RDF) descriptors, GETAWAY (GEometry, Topology, and Atom-Weights AssemblY) descriptor, bond information content index, and dipole moment. The best MLR models for K562 and Raji cells demonstrated satisfactory stability in internal and external validation. Since the QSAR model for Raji cells has better predictive ability, two new highly potent CQArA analogues were proposed based on it. The QSAR models revealed important physicochemical …
Evaluation Of The Enrichment And Amplification Effect Of Pentachlorobenzene With Lower Bioconcentration In The Food Chain Before And After Modification, Ruihao Sun, Meijin Du, Yu Li
Evaluation Of The Enrichment And Amplification Effect Of Pentachlorobenzene With Lower Bioconcentration In The Food Chain Before And After Modification, Ruihao Sun, Meijin Du, Yu Li
Turkish Journal of Chemistry
In this paper, in order to construct a 3D quantitative structure--activity relationship (QSAR) model with the chlorobenzene (CB) molecular structure parameter as an independent variable and the octanol-water partition coefficient ($K_{OW})$ as a dependent variable, 9 kinds of CB molecules were used as training sets and 3 kinds of CB molecules were used as test sets. We adopted the QSAR module in the Sybyl-X2.0 software from the Tripos Corporation (USA). The molecular modification of the pentachlorobenzene molecule with low bioconcentration was carried out by combining a three-dimensional contour map and fractional factorial design. The results showed that the toxicity, migration, …