Chemical structure-biological activity models for pharmacophores’ 3D-Interactions

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Abstract

© 2016 by the author; licensee MDPI, Basel, Switzerland. Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding) and quantitative (for predicting) mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR) offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD) as the revived precursor for comparative molecular field analyses (CoMFA) and comparative molecular similarity indices analysis (CoMSIA); all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine congeners’ (HEPT ligands) antiviral activity against Human Immunodeficiency Virus of first type (HIV-1) and new pharmacophores in treating severe genetic disorders (like depression and psychosis), respectively, all involving 3D phar macophore interactions.

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Putz, M. V., Duda-Seiman, C., Duda-Seiman, D., Putz, A. M., Alexandrescu, I., Mernea, M., & Avram, S. (2016, July 1). Chemical structure-biological activity models for pharmacophores’ 3D-Interactions. International Journal of Molecular Sciences. MDPI AG. https://doi.org/10.3390/ijms17071087

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