Journal
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
Volume 71, Issue -, Pages 15-23Publisher
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2013.10.023
Keywords
Drug metabolism; Cytochromes; Molecular docking; Hydrophobic interactions
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Funding
- Department of Science and Technology (DST), New Delhi, India
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Cytochromes are catalytic enzymes which perform oxidative metabolic reactions on drugs. To determine the primary binding forces of CYP-substrate complex, molecular docking studies were carried out. Molecular docking analysis of several drugs with the enzymes CYP2C9, CYP2D6 and CYP3A4 revealed that hydrophobic interactions play a major role in determining the pose selection between substrates and enzymes. GOLD software with hydrophobic and hydrogen bond constraint was employed to identify the specific interactions which play deterministic role in the pose selection. (C) 2013 Elsevier Masson SAS. All rights reserved.
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