Now showing items 1-10 of 15
Theoretical investigation of the conformational space of baicalin
(Elsevier Science Inc, 2017-09)
Flavonoids are a large group of polyphenolic compounds ubiquitously present in plants. They are important components of human diet. They are recognized as potential drug candidates to be used in the treatment and prevention ...
Halogen bonding: the role of the polarizability of the electron-pair donor
(Royal Society of Chemistry, 2016-02)
The nature of F-Br⋯X-R interactions (with X = F, Cl, Br, I and R = -H, -F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules (AIM) ...
Intramolecular Hydrogen Bond in Biologically Active o-Carbonyl Hydroquinones
(MDPI AG, POSTFACH, 2014)
X-ray diffraction and theoretical investigation of the Gedunin crystal structure
(ELSEVIER SCIENCE BVAMSTERDAM, 2012)
The Gedunin compound (C28H34O6) is a natural product extracted from Trichilia pallida that has shown a wide activity. The crystallographic structure shows two conformers in the asymmetric unit, which differ in a rotation ...
Molecular modeling as a promising tool to study dendrimer prodrugs delivery
(ELSEVIER SCIENCE BV, 2010)
Molecular modeling methodologies were applied to perform preliminary studies concerning the release of active agents from potentially antichagasic and antileishmanial dendrimer prodrugs. The dendrimer was designed having ...
Advanced QSAR Studies on PPAR delta Ligands Related to Metabolic Diseases
(Sociedade Brasileira de QuímicaSão Paulo, 2012)
PPAR delta is a nuclear receptor that, when activated, regulates the metabolism of carbohydrates and lipids and is related to metabolic syndrome and type 2 diabetes. To understand the main interactions between ligands and ...
Intramolecular hydrogen bond in biologically active o-carbonyl hydroquinones
Intramolecular hydrogen bonds (IHBs) play a central role in the molecular structure, chemical reactivity and interactions of biologically active molecules. Here, we study the IHBs of seven related o-carbonyl hydroquinones ...
Protonation Sites, Tandem Mass Spectrometry and Computational Calculations of o-Carbonyl Carbazolequinone Derivatives
(MDPI AG, 2016)
A series of a new type of tetracyclic carbazolequinones incorporating a carbonyl group at the ortho position relative to the quinone moiety was synthesized and analyzed by tandem electrospray ionization mass spectrometry ...
Estudio conformacional y electrónico de la feromona sexual de la procesionaria del pino, acetato de (Z)-13-hexadecen-11-inilo, y sus análogos: relación estructura/actividad feromonal
(Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura, 2009)
En esta tesis se realizó un estudio teórico de las propiedades estructurales y electrónicas del componente mayoritario (acetato de (Z)-13-hexadecen-11-inilo) de la feromona sexual de la hembra de Thaumetopoea pityocampa y ...