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Article

Classification of Congeneric and QSAR of Homologous Antileukemic S–Alkylcysteine Ketones

1
Centro de Investigación Traslacional San Alberto Magno (CITSAM), Universidad Católica de Valencia San Vicente Mártir, Guillem de Castro-94, E-46001 València, Spain
2
Escuela de Doctorado, Universidad Católica de Valencia San Vicente Mártir, E-46008 València, Spain
3
Institut Universitari de Ciència Molecular, Universitat de València, Edifici d’Instituts de Paterna, P. O. Box 22085, E-46071 València, Spain
*
Authors to whom correspondence should be addressed.
Academic Editor: Alla P. Toropova
Molecules 2021, 26(1), 235; https://doi.org/10.3390/molecules26010235
Received: 4 November 2020 / Revised: 30 December 2020 / Accepted: 31 December 2020 / Published: 5 January 2021
(This article belongs to the Special Issue QSAR and QSPR: Recent Developments and Applications II)
Based on a set of six vector properties, the partial correlation diagram is calculated for a set of 28 S-alkylcysteine diazomethyl- and chloromethyl-ketone derivatives. Those with the greatest antileukemic activity in the same class correspond to high partial correlations. A periodic classification is performed based on information entropy. The first four characteristics denote the group, and the last two indicate the period. Compounds in the same period and, especially, group present similar properties. The most active substances are situated at the bottom right. Nine classes are distinguished. The principal component analysis of the homologous compounds shows five subclasses included in the periodic classification. Linear fits of both antileukemic activities and stability are good. They are in agreement with the principal component analysis. The variables that appear in the models are those that show positive loading in the principal component analysis. The most important properties to explain the antileukemic activities (50% inhibitory concentration Molt-3 T-lineage acute lymphoblastic leukemia minus the logarithm of 50% inhibitory concentration Nalm-6 B-lineage acute lymphoblastic leukemia and stability k) are ACD logD, surface tension and number of violations of Lipinski’s rule of five. After leave-m-out cross-validation, the most predictive model for cysteine diazomethyl- and chloromethyl-ketone derivatives is provided. View Full-Text
Keywords: partial correlation diagram; periodic classification; information entropy; principal component analysis partial correlation diagram; periodic classification; information entropy; principal component analysis
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MDPI and ACS Style

Castellano, G.; León, A.; Torrens, F. Classification of Congeneric and QSAR of Homologous Antileukemic S–Alkylcysteine Ketones. Molecules 2021, 26, 235. https://doi.org/10.3390/molecules26010235

AMA Style

Castellano G, León A, Torrens F. Classification of Congeneric and QSAR of Homologous Antileukemic S–Alkylcysteine Ketones. Molecules. 2021; 26(1):235. https://doi.org/10.3390/molecules26010235

Chicago/Turabian Style

Castellano, Gloria, Adela León, and Francisco Torrens. 2021. "Classification of Congeneric and QSAR of Homologous Antileukemic S–Alkylcysteine Ketones" Molecules 26, no. 1: 235. https://doi.org/10.3390/molecules26010235

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