Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions
AbstractWithin 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 pharmacophore interactions. View Full-Text
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Putz, M.V.; Duda-Seiman, C.; Duda-Seiman, D.; Putz, A.-M.; Alexandrescu, I.; Mernea, M.; Avram, S. Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions. Int. J. Mol. Sci. 2016, 17, 1087.
Putz MV, Duda-Seiman C, Duda-Seiman D, Putz A-M, Alexandrescu I, Mernea M, Avram S. Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions. International Journal of Molecular Sciences. 2016; 17(7):1087.Chicago/Turabian Style
Putz, Mihai V.; Duda-Seiman, Corina; Duda-Seiman, Daniel; Putz, Ana-Maria; Alexandrescu, Iulia; Mernea, Maria; Avram, Speranta. 2016. "Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions." Int. J. Mol. Sci. 17, no. 7: 1087.
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