Publications by authors named "Rodrigo J Alvarez-Mendez"
Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects.
Christiaan Jardínez Alberto Vela Julián Cruz-Borbolla Rodrigo J Alvarez-Mendez José G Alvarado-Rodríguez
J Mol Model
December 2016
Article Synopsis
- - The study investigated how the chemical structure of 40 derivatives of 1,4-dihydropyridines (DHPs) relates to their biological activity using density functional theory (DFT) and multiple linear regression analysis.
- - A new quantitative structure-activity relationship (QSAR) model was developed, incorporating factors like molecular orbital energy, volume, and non-covalent interactions to improve accuracy in predicting biological activity.
- - The model showed strong validation metrics (R = 79.57, Q = 69.67) and can reliably estimate the biological activity of new DHP compounds, indicating a good correlation with the studied non-covalent interactions.
A half-numeric algorithm for the evaluation of effective core potential integrals over Cartesian Gaussian functions is described. Local and semilocal integrals are separated into two-dimensional angular and one-dimensional radial integrals. The angular integrals are evaluated analytically using a general approach that has no limitation for the l-quantum number.
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