Ramesh, M. ; Bharatam, Prasad V. (2014) Importance of hydrophobic parameters in identifying appropriate pose of CYP substrates in cytochromes European Journal of Medicinal Chemistry, 71 . pp. 15-23. ISSN 0223-5234
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Official URL: http://doi.org/10.1016/j.ejmech.2013.10.023
Related URL: http://dx.doi.org/10.1016/j.ejmech.2013.10.023
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier B.V. |
| Keywords: | Drug Metabolism; Cytochromes; Molecular Docking; Hydrophobic Interactions. |
| ID Code: | 116452 |
| Deposited On: | 12 Apr 2021 09:44 |
| Last Modified: | 12 Apr 2021 09:44 |
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