MOLECULAR MODELLING AND MOLECULAR DOCKING STUDIES OF CYP450 INHIBITORSAbstract
The present study explains computational methods to design 3D structure of “Cytochrome P450 4A11” of Homo sapiens enzyme using the sequence available from Uniprot (Uniprot KB – Q02928). Homology modelling study was performed to generate a 3D model of Cytochrome P450 protein. The model was developed by using Modeler 9.17 software tool. The developed model was further docked with already existing drugs using the Autodock 4.2 software. After designing the model molecular docking studies were performed by using Autodock 4.2 with 5 drugs to identify the functional effect of protein. The developed model shows above 91 % of the amino acids in most favoured region. All the drugs show good binding energy and interactions. The compound olanzapine shows highest binding energy of -7.86 kCal/mol with interacting Gly453. These studies provide understanding and interpreting the data produced by these methods. It explains to understand molecular interactions at the active site region.
S. Gujjula*, D. Jayasree and P. Y. Swamy
Department of Chemistry, University College of Science, Osmania University, Hyderabad, Telangana, India.
21 July, 2017
07 October, 2017
12 October, 2017
01 May, 2018