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Molecular modeling of azole inside P450 enzyme

Molecular modeling of azole inside P450 enzyme

The system is composed of an azole antifungal, and cytochrom p450 enzyme. Iron atom is shown as pink ball, the ligand is colored, and surrounding residues from the receptor are shown in grey. The imidazole ring with N atom comes near to the iron, leading to formation of a covalent bond and resulting in inhibition. The simulation was made using YASARA Structure in a box full of water.

Contributors/Organisations: Yasser Gaber Groningen University, Netherlands; Beni-Suef University, Egypt

Keywords: antifungals, Azoles, P450, enzyme, Ligand, ligands, YASARA, Molecular modeling, force field

Posted by: Yasser Gaber

Posted on: 04 Aug 2014

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Computational Genomics

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