Molecular docking analysis of known flavonoids as duel COX-2 inhibitors in the context of cancer

被引：14

作者：

Dash, Raju ^{[1
]}

Uddin, Mir Muhammad Nasir ^{[2
]}

Hosen, S. M. Zahid ^{[3
]}

Bin Rahim, Zahed ^{[1
]}

Dinar, Abu Mansur ^{[4
]}

Kabir, Mohammad Shah Hafez ^{[5
]}

Sultan, Ramiz Ahmed ^{[2
]}

Islam, Ashekul ^{[6
]}

Hossain, Md Kamrul ^{[2
]}

机构：

[1] BGC Trust Univ Bangladesh, Dept Pharm, Chittagong 4000, Bangladesh

[2] Univ Chittagong, Dept Pharm, Chittagong 4331, Bangladesh

[3] BCSIR, Pharmacol Res Div, MMDDL, Chittagong 4220, Bangladesh

[4] Sq Pharmaceut Ltd, Qual Control Operat, Dhaka, Bangladesh

[5] Int Islamic Univ Chittagong, Dept Pharm, Chittagong 4203, Bangladesh

[6] Univ Chittagong, Dept Biochem & Mol Biol, Chittagong 4331, Bangladesh

来源：

BIOINFORMATION | 2015年 / 11卷 / 12期

关键词：

COX-2; FlexX; ArgusLab; Flavonoids; Cancer;

D O I：

10.6026/97320630011543

中图分类号：

Q [生物科学];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Cydooxygenase-2 (COX-2) catalyzed synthesis of prostaglandin E2 and it associates with tumor growth, infiltration, and metastasis in preclinical experiments. Known inhibitors against COX-2 exhibit toxicity. Therefore, it is of interest to screen natural compounds like flavanoids against COX-2. Molmular docking using 12 known flavanoids against COX-2 by FlexX and of ArgusLab were performed. All compounds showed a favourable binding energy of >-10 KJ/mol in FlexX and > -8 kcal/mol in ArgusLab. However, this data requires in vitro and in vivo verification for further consideration.

引用

页码：543 / 549

页数：7

共 113 条

[71] Cancer-related inflammation [J].

Mantovani, Alberto ;

Allavena, Paola ;

Sica, Antonio ;

Balkwill, Frances .

NATURE, 2008, 454 (7203) :436-444

[72] Luteolin and gefitinib regulation of EGF signaling pathway and cell cycle pathway genes in PC-3 human prostate cancer cells [J].

Markaverich, Barry M. ;

Vijjeswarapu, Mary ;

Shoulars, Kevin ;

Rodriguez, Mary .

JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY, 2010, 122 (04) :219-231

[73]

Mason RP, 2006, J CARDIOVASC PHARM, V47, pS7

[74] Epigenetic targets of bioactive dietary components for cancer prevention and therapy [J].

Meeran, Syed M. ;

Ahmed, Amiya ;

Tollefsbol, Trygve O. .

CLINICAL EPIGENETICS, 2010, 1 :101-116

[75] Cancer Chemoprevention by Natural Products: How Far Have We Come? [J].

Mehta, Rajendra G. ;

Murillo, Genoveva ;

Naithani, Rajesh ;

Peng, Xinjian .

PHARMACEUTICAL RESEARCH, 2010, 27 (06) :950-961

[76] Structural approach for COX-2 inhibition [J].

Michaux, C ;

Charlier, C .

MINI-REVIEWS IN MEDICINAL CHEMISTRY, 2004, 4 (06) :603-615

[77]

Mutoh H, 2000, JPN J CANCER RES, V91, P686

[78]

NORTHROP JP, 1993, J BIOL CHEM, V268, P2917

[79] Open Babel: An open chemical toolbox [J].

O'Boyle, Noel M. ;

Banck, Michael ;

James, Craig A. ;

Morley, Chris ;

Vandermeersch, Tim ;

Hutchison, Geoffrey R. .

JOURNAL OF CHEMINFORMATICS, 2011, 3

[80] Effect of flavonoids and Vitamin E on cyclooxygenase-2 (COX-2) transcription [J].

O'Leary, KA ;

de Pascual-Tereasa, S ;

Needs, PW ;

Bao, YP ;

O'Brien, NM ;

Williamson, G .

MUTATION RESEARCH-FUNDAMENTAL AND MOLECULAR MECHANISMS OF MUTAGENESIS, 2004, 551 (1-2) :245-254

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