Shape Theory Applied to Molecular Docking and Automatic Localization of Ligand Binding Pockets in Large Proteins
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DOI: 10.1021/acsomega.2c02227
Abstract: Automatic search of cavities and binding mode analysis between a ligand and a 3D protein receptor are challenging problems in drug design or repositioning. We propose a solution based on a shape theory theorem for… read more here.
Keywords: molecular docking; invariant coupled; ligand; theory applied ... See more keywords
Dissociation Mode of the O–H Bond in Betanidin, pKa-Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods
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DOI: 10.3390/ijms24032923
Abstract: Betanidin (Bd) is a nitrogenous metabolite with significant bioactive potential influenced by pH. Its free radical scavenging activity and deprotonation pathway are crucial to studying its physicochemical properties. Motivated by the published discrepancies about the… read more here.
Keywords: pka; energy; deprotonation; shape theory ... See more keywords
Mechanism of Antioxidant Activity of Betanin, Betanidin and Respective C15-Epimers via Shape Theory, Molecular Dynamics, Density Functional Theory and Infrared Spectroscopy
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DOI: 10.3390/molecules27062003
Abstract: Betanin and betanidin are compounds with extensive interest; they are effectively free radical scavengers. The present work aims to elucidate the differences between the mechanism of the antioxidant activity of betanin, betanidin, and their respective… read more here.
Keywords: theory; spectroscopy; antioxidant activity; shape theory ... See more keywords