Binding Affinities and Protein Ligand Complex Geometries of Some Quinolylaryl α,β-unsaturated Ketones

被引：0

作者：

Hamlaoui, Ikram ^{[1
]}

Boulfelfel, Salah Eddine ^{[2
]}

Krid, Adel ^{[1
]}

Bencharif, Mustapha ^{[1
]}

机构：

[1] Univ Mentouri, Lab Chim Mat, Constantine 25000, Algeria

[2] SUNY Stony Brook, Dept Geosci, Stony Brook, NY 11794 USA

来源：

JOURNAL OF HEALTH SCIENCE | 2011年 / 57卷 / 05期

关键词：

dihydrofolate reductase; ligand docking; interaction protein-ligand; DIHYDROFOLATE-REDUCTASE; INHIBITORS;

D O I：

暂无

中图分类号：

R99 [毒物学（毒理学）];

学科分类号：

100405 ;

摘要：

The aromatic alpha,beta-unsaturated carbonyl compounds are known to possess biological and pharmacological activities, such as antioxidative, antibacterial, and antiviral effects. We tested the affinities of six new compounds to bind to the catalytic site of the dihydrofolate reductase enzyme. The binding modes of 1-aryl-(3-substitutedquinolyl)-prop-2-en-1-one analogues to the active site of the dihydrofolate reductase are investigated with ligand docking calculations. Docking simulations indicated that these compounds have the same binding modes for dihydrofolate reductase as methotrexate.

引用

页码：397 / 400

页数：4

共 50 条

[21] Development of an empirical scoring function for calculating protein-ligand binding affinities
Friesner, Richard A.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
[22] Prediction of protein-ligand binding affinities using multiple instance learning
Teramoto, Reiji
Kashima, Hisashi
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2010, 29 (03): : 492 - 497
[23] Calculating protein-ligand binding affinities with MM/PBSA: Improvement and extension
Qi, Ruxi
Wang, Changhao
Xiao, Li
Botello-Smith, Wesley
Greene, D'Artagnan
Luo, Ray
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254
[24] Estimating protein-ligand binding affinities using a fluctuating charge model
Stern, Harry A.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 240
[25] RECENT THEORETICAL AND COMPUTATIONAL ADVANCES FOR MODELING PROTEIN-LIGAND BINDING AFFINITIES
Gallicchio, Emilio
Levy, Ronald M.
ADVANCES IN PROTEIN CHEMISTRY AND STRUCTURAL BIOLOGY, VOL 85: COMPUTATIONAL CHEMISTRY METHODS IN STRUCTURAL BIOLOGY, 2011, 85 : 27 - 80
[26] Ligand-bound glutamine binding protein assumes multiple metastable binding sites with different binding affinities
Lu Zhang
Shaowen Wu
Yitao Feng
Dan Wang
Xilin Jia
Zhijun Liu
Jianwei Liu
Wenning Wang
Communications Biology, 3
[27] Ligand-bound glutamine binding protein assumes multiple metastable binding sites with different binding affinities
Zhang, Lu
Wu, Shaowen
Feng, Yitao
Wang, Dan
Jia, Xilin
Liu, Zhijun
Liu, Jianwei
Wang, Wenning
COMMUNICATIONS BIOLOGY, 2020, 3 (01)
[28] Calculation of protein-ligand and protein-protein binding affinities using free energy perturbation theory
Friesner, Richard A.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2019, 37 : 20 - 20
[29] Application of a polarizable force field to calculations of relative protein-ligand binding affinities
Khoruzhii, Oleg
Donchev, Alexander G.
Galkin, Nikolay
Illarionov, Alexei
Olevanov, Mikhail
Ozrin, Vladimir
Queen, Cary
Tarasov, Vladimir
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2008, 105 (30) : 10378 - 10383
[30] Computational methods for prediction of the structures and binding affinities of protein-ligand complexes.
Friesner, R
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 227 : U896 - U896

← 1 2 3 4 5 →