Charge density distribution and electrostatic moments of N-(4-chloro-3- trifluromethyl-phenyl)-2-ethoxy-benzamide molecule at the active site of p300 enzyme: A quantum chemical and theoretical charge density study

2011 ◽  
Vol 112 (4) ◽  
pp. 1185-1197 ◽  
Author(s):  
Balu Devipriya ◽  
Azhagesan Renuga Parameswari ◽  
Gnanasekaran Rajalakshmi ◽  
Poomani Kumaradhas
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Active Site ◽  
Quantum Chemical ◽  
Charge Density Distribution ◽  
Density Study

scholarly journals Conformational Flexibility and the Interaction of Huperzine A in the Active Site of Acetylcholinesterase: A Quantum Chemical and Charge Density Study

2016 ◽  
Author(s):  
Renuga Parameswari Azhagesan ◽  
Saravanan Kandasamy ◽  
Kumaradhas Poomani
Keyword(s):  
Molecular Docking ◽  
Density Distribution ◽  
Charge Density ◽  
Gas Phase ◽  
Active Site ◽  
Quantum Chemical ◽  
Conformational Flexibility ◽  
Huperzine A ◽  
Charge Density Distribution ◽  
Density Analysis

Huperzine A is an herbal reversible inhibitor of Acetylcholinesterase (AChE). A molecular docking analysis on Huperzine A molecule has been carried out to understand its structure, conformational flexibility, intermolecular interaction and the binding affinity in the active site of AChE enzyme. Further, the charge density distribution of huperzine A molecule (lifted from the active site of AChE) was determined from the high level quantum chemical calculations coupled with charge density analysis. The binding affinity of Huperzine A towards AChE was calculated from the molecular docking; the lowest docked energy is -8.46 kcal/mol. In the active site, huperzine A molecule interacts with acyl binding pocket-Phe330 of AChE, that is, the bicyclo ring group of huperzine A forms an intermolecular interaction with the oxygen atom of main chain of the amino acid residue Phe330 at the distances 3.02 and 3.25 Å respectively. On the other hand, a gas phase study on huperzine A molecule also performed using HF and DFT (B3LYP) methods with the basis set 6-311G**. The molecular structure, conformation, and the charge density distribution of huperzine A molecule in the gas phase have determined using quantum chemical calculations and the charge density analysis. The comparative studies between the gas phase and the active site forms of huperzine A molecule, explicitly reveals the degree of conformational modification and the charge density redistribution of huperzine A when present in the active site. The dipole moment of the molecule in the active site is 6.85 D, which is slightly higher than its gas phase value (5.91 D). The electrostatic potential (ESP) surface of active site molecule clearly shows the strong electronegative and positive ESP regions of the molecule, which are the expected strong reactive locations of the molecule.

scholarly journals Combined quantum mechanics/molecular mechanics (QM/MM) methods to understand the charge density distribution of estrogens in the active site of estrogen receptors

RSC Advances ◽  
2019 ◽  
Vol 9 (69) ◽  
pp. 40758-40771 ◽  
Author(s):  
C. Kalaiarasi ◽  
S. Manjula ◽  
P. Kumaradhas
Keyword(s):  
Quantum Mechanics ◽  
Molecular Recognition ◽  
Ligand Binding ◽  
Density Distribution ◽  
Charge Density ◽  
Estrogen Receptors ◽  
Molecular Mechanics ◽  
Active Site ◽  
Charge Density Distribution

The ligand binding to protein and host–guest interactions are ubiquitous for molecular recognition.

Characterization of the B⋯π-system interaction via topology of the experimental charge density distribution in the crystal of 3-chloro-7α-phenyl-3-borabicyclo[3.3.1]nonane

2004 ◽  
Vol 384 (1-3) ◽  
pp. 40-44 ◽  
Author(s):  
Konstatin A Lyssenko ◽  
Mikhail Yu Antipin ◽  
Mikhail E Gurskii ◽  
Yurii N Bubnov ◽  
Anna L Karionova ◽  
...  
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Charge Density Distribution ◽  
Experimental Charge Density
Sign in / Sign up

Export Citation Format

Share Document