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Theoretical models to predict the inhibitory effect of ligands of sphingosine kinase 1 using QTAIM calculations and hydrogen bond dynamic propensity analysis
(Springer, 2018-07)
We report here the results of two theoretical models to predict the inhibitory effect of inhibitors of sphingosine kinase 1 that stand on different computational basis. The active site of SphK1 is a complex system and the ...
Covalence and π-electron delocalization influence on hydrogen bonds in proton transfer process of o-hydroxy aryl Schiff bases: A combined NMR and QTAIM analysis
(American Institute of Physics, 2021-08)
Within the framework of the density functional theory approach, we studied the relationship between the chemical nature of intramolecular hydrogen bonds (HBs) and nuclear magnetic resonance (NMR) parameters, J-couplings ...
Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor
(Springer, 2017-09)
A series of tetrahydroisoquinolines functionalized with carbamates is reported here as highly selective ligands on the dopamine D2 receptor. These compounds were selected by means of a molecular modeling study. The studies ...
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) ...
Role of imidazole co–ligand in the supramolecular network of a Co(II) complex with sulfadiazine: crystal structure, hirshfeld surface analysis and energetic calculations
(Wiley Blackwell Publishing, Inc, 2020-06)
M(II) complexes with sulfadiazine (SDZ) and imidazole (Im) acting as co-ligand, [M(SDZ)2(Im)2] (M=Co, Ni, Cu and Zn), have been synthesized and characterized. The crystal structure of Co(II) complex (1) is reported, and a ...
A QM/MM study of the molecular recognition site of bapineuzumab toward the amyloid-β peptide isoforms
(Taylor & Francis Ltd, 2016-02)
The molecular mechanism of recognition of amyloid-beta (Aβ) peptide isoforms by bapineuzumab was studied using a quantum mechanics and molecular mechanics (QM/MM) method. In this work, geometric optimisations were performed ...
Static and Dynamic Study of Disaccharides Trehalose, Maltose and Sucrose
(Springer/Plenum Publishers, 2017-08)
In this work, electronic structure calculations and Molecular Dynamics (MD) simulations were performed in order to carry out a static and dynamic study of disaccharides, trehalose, sucrose and maltose. These three disaccharides ...
Flap-site Fragment Restores Back Wild-type Behaviour in Resistant Form of HIV Protease
(Wiley-VCH, 2018-12)
HIV-1 protease (HIV-PR) performs a vital step in the virus life cycle which makes it an excellent target for drug therapy. However, due to the error-prone of HIV reverse transcriptase, mutations in HIV-PR often occur, ...
Conformational and electronic study of dopamine interacting with the D2 dopamine receptor
(John Wiley & Sons Inc, 2020-06-08)
We report an exhaustive conformational and electronic study on dopamine (DA) interacting with the D2 dopamine receptor (D2DR). For the first time, the complete surface of the conformational potential energy of the complex ...
Role of fluorine-fluorine and weak intermolecular interactions in the supramolecular network of a new trifluoromethyl-1,5-benzodiazepine: Crystal structure, Hirshfeld surface analysis and theoretical study
(Elsevier Science SA, 2021-02)
A new trifluoromethyl-1,5-benzodiazepine (BDZP) was synthesized from 2-trifluoromethyl chromone and ophenylendiamine in ethanol. The X-ray crystal structure determination of BDZP shows that the compound exists in the solid ...