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• W1985909813 abstract "Abstract A quantitative structure activity relationship study was performed on a series of uracil based hydroxamide Inhibitors of maize deacetylases HD2 and histone deacetylase (Mouse HDAC1) activity for establishing quantitative relationship between biological activity and their physicochemical properties. The two dimensional and k - nearest neighbor studies were performed using partial least square methodology coupled with genetic algorithm (GA) and simulated annealing (SA) was applied to derive models. The 2D model developed gave good correlation coefficient ( r 2 ) of 0.8498, and r 2 for external test set ( pred _ r 2 ) 0.7932 was developed by GA-PLS with the descriptors such as Hydrogen count, SsssCHcount, and SdsCHE-index. k - nearest neighbor method was applied for the generation of steric and electrostatic descriptors based on aligned structures. 3D QSAR studies produced reasonably good predictive models with high cross-validated q 2 value of 0.679 and pred _ r 2  = 0.733 values using the model GA kNN-MFA method. The best pharmacophore shows that the four features used were one AroC feature (Aromatic), one AlaC (aliphatic) and two HAc (Hydrogen bond acceptor) features. The average RMSD of the pharmacophore alignment of each two molecules is 0.0754 A. The QSAR result gives relationship between structural Uracil-based hydroxamic acids derivatives and their activities which should be useful to design newer histone deacetylase inhibitors." @default.
• W1985909813 created "2016-06-24" @default.
• W1985909813 creator A5043426138 @default.
• W1985909813 creator A5068542882 @default.
• W1985909813 date "2019-12-01" @default.
• W1985909813 modified "2023-09-23" @default.
• W1985909813 title "Molecular modeling study of uracil-based hydroxamic acids-containing histone deacetylase inhibitors" @default.
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• W1985909813 doi "https://doi.org/10.1016/j.arabjc.2014.12.030" @default.
• W1985909813 hasPublicationYear "2019" @default.
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