An electronic point of view on the inhibition of ALK-5 by bioactive candidates related to cancer

Cancer is a very complex disorder, and it is urgent to find new ways to treat it. This study aims to evaluate the inhibition mechanism of ALK-5 (target related to breast cancer) from an electronic point of view. Computational simulations (QM/MM, NBO, QTAIM) were performed, and the ONIOM method (B3LY...

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Veröffentlicht in:	Theoretical chemistry accounts 2020-05, Vol.139 (5), Article 91
Hauptverfasser:	Almeida, Michell O., Faria, Sergio H. D. M., Honorio, Kathia M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic/Molecular Structure and Spectra Cancer Chemistry Chemistry and Materials Science Computer simulation Electron transfer Hydrogen bonds Inhibitors Inorganic Chemistry Orbitals Organic Chemistry Physical Chemistry Prof. Fernando R. Ornellas Festschrift Quantum mechanics Regular Article Theoretical and Computational Chemistry
Online-Zugang:	Volltext
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