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Literature DB >> 24756863

Molecular docking to understand the metabolic behavior of GNF-351 by CYP3A4 and its potential drug-drug interaction with ketoconazole.

Tao Liu¹, Ge Qian, WenTing Wang, YanGuo Zhang.

Abstract

GNF-351 is a candidate drug used to treat some diseases through antagonizing aryl hydrocarbon receptor. In the present study, molecular docking method was employed to understand the interaction between ketoconazole and GNF-351. The structure of cytochrome P450 (CYP) 3A4 was obtained from protein data bank, and 2-dimensional structure of GNF-351 with standard bond lengths and angles was drawn using chemdraw software. 30 possible binding orientations was generated and docked into the X-ray crystallographic structure of human CYP3A4. The predicted binding mode of GNF-351 into CYP3A4 appeared to adopt an orientation with interactions between their flat aromatic rings and Phe 302 and Phe 304. The comparison for the binding of GNF-351 and ketoconazole into the activity cavity indicated that they exhibited similar distance towards heme, indicating the potential interaction between GNF-351 and ketoconazole. These data remind us the necessary monitoring when future utilization between GNF-351 and ketoconazole.

Entities: Chemical Gene Species

Mesh：

Substances：

Year: 2014 PMID： 24756863 DOI： 10.1007/s13318-014-0201-1

Source DB: PubMed Journal: Eur J Drug Metab Pharmacokinet ISSN： 0378-7966 Impact factor: 2.441

16 in total

1. Effect of ketoconazole on the pharmacokinetics of the 11β-hydroxysteroid dehydrogenase type 1 inhibitor ABT-384 and its two active metabolites in healthy volunteers: population analysis of data from a drug-drug interaction study.

Authors: Guohua An; Wei Liu; David A Katz; Gerard Marek; Walid Awni; Sandeep Dutta
Journal: Drug Metab Dispos Date: 2013-02-19 Impact factor: 3.922

2. Pharmacokinetic and pharmacodynamic drug-drug interaction assessment between pradigastat and digoxin or warfarin.

Authors: Jing-He Yan; Dan Meyers; Zachary Lee; Kate Danis; Srikanth Neelakantham; Tapan Majumdar; Sam Rebello; Gangadhar Sunkara; Jin Chen
Journal: J Clin Pharmacol Date: 2014-03-18 Impact factor: 3.126

3. Metabolic map and bioactivation of the anti-tumour drug noscapine.

Authors: Zhong-Ze Fang; Kristopher W Krausz; Fei Li; Jie Cheng; Naoki Tanaka; Frank J Gonzalez
Journal: Br J Pharmacol Date: 2012-11 Impact factor: 8.739

4. Bedaquiline metabolism: enzymes and novel metabolites.

Authors: Ke Liu; Feng Li; Jie Lu; Shinlan Liu; Kenneth Dorko; Wen Xie; Xiaochao Ma
Journal: Drug Metab Dispos Date: 2014-02-10 Impact factor: 3.922

5. Influence of chronic hepatitis C infection on cytochrome P450 3A4 activity using midazolam as an in vivo probe substrate.

Authors: P N Morcos; S A Moreira; B J Brennan; S Blotner; N S Shulman; P F Smith
Journal: Eur J Clin Pharmacol Date: 2013-06-14 Impact factor: 2.953

6. Ketoconazole or clotrimazole solution wash as a prophylaxis in management and prevention of fungal infection: a comparative study.

Authors: S Shrestha; A K Jha; D Thapa Pathak; C Bhattarai Kharel; S M Basukala
Journal: Nepal Med Coll J Date: 2013-03

7. Rifaximin is a gut-specific human pregnane X receptor activator.

Authors: Xiaochao Ma; Yatrik M Shah; Grace L Guo; Ting Wang; Kristopher W Krausz; Jeffrey R Idle; Frank J Gonzalez
Journal: J Pharmacol Exp Ther Date: 2007-04-18 Impact factor: 4.030

8. Cytochrome P450 3A4 inhibition by ketoconazole: tackling the problem of ligand cooperativity using molecular dynamics simulations and free-energy calculations.

Authors: Urban Bren; Chris Oostenbrink
Journal: J Chem Inf Model Date: 2012-06-04 Impact factor: 4.956

Review 9. The aryl hydrocarbon receptor, more than a xenobiotic-interacting protein.

Authors: Robert Barouki; Xavier Coumoul; Pedro M Fernandez-Salguero
Journal: FEBS Lett Date: 2007-03-30 Impact factor: 4.124

10. Natural agonists for aryl hydrocarbon receptor in culture medium are essential for optimal differentiation of Th17 T cells.

Authors: Marc Veldhoen; Keiji Hirota; Jillian Christensen; Anne O'Garra; Brigitta Stockinger
Journal: J Exp Med Date: 2008-12-29 Impact factor: 14.307

7 in total

Molecular docking to understand the metabolic behavior of GNF-351 by CYP3A4 and its potential drug-drug interaction with ketoconazole.

1. Effect of ketoconazole on the pharmacokinetics of the 11β-hydroxysteroid dehydrogenase type 1 inhibitor ABT-384 and its two active metabolites in healthy volunteers: population analysis of data from a drug-drug interaction study.

2. Pharmacokinetic and pharmacodynamic drug-drug interaction assessment between pradigastat and digoxin or warfarin.

3. Metabolic map and bioactivation of the anti-tumour drug noscapine.

4. Bedaquiline metabolism: enzymes and novel metabolites.

5. Influence of chronic hepatitis C infection on cytochrome P450 3A4 activity using midazolam as an in vivo probe substrate.

6. Ketoconazole or clotrimazole solution wash as a prophylaxis in management and prevention of fungal infection: a comparative study.

7. Rifaximin is a gut-specific human pregnane X receptor activator.

8. Cytochrome P450 3A4 inhibition by ketoconazole: tackling the problem of ligand cooperativity using molecular dynamics simulations and free-energy calculations.

Review 9. The aryl hydrocarbon receptor, more than a xenobiotic-interacting protein.

10. Natural agonists for aryl hydrocarbon receptor in culture medium are essential for optimal differentiation of Th17 T cells.

1. Inhibitory Effects of Triptolide on Human Liver Cytochrome P450 Enzymes and P-Glycoprotein.

2. Drug-drug interation prediction between ketoconazole and anti-liver cancer drug Gomisin G.

3. Metabolic behavior prediction of pazopanib by cytochrome P450 (CYP) 3A4 by molecular docking.

4. In vitro inhibitory effects of Friedelin on human liver cytochrome P450 enzymes.

5. In vitro inhibitory effects of bergenin on human liver cytochrome P450 enzymes.

6. In vitro inhibitory effects of cepharanthine on human liver cytochrome P450 enzymes.

7. Synthesis of Spin-Labelled Bergamottin: A Potent CYP3A4 Inhibitor with Antiproliferative Activity.