Homology Modeling and Molecular DynamicSimulation of Human Rab23 in associationwith Docking Study of Cholesterol Ligand

Rab23 is a member of the Rab family of proteins that regulate the fusion and docking of vesicle membranes to membrane of eukaryotic cells. This protein is a spontaneous negative regulator of hedgehog signaling in vertebrates. Hedgehog signaling has a critical role in tissue and organs of vertebrates which has associate with congenital disorders and many types of tumors. Therefore، inclusion of Rab23 is suggested in this pathway and expression anomalies. Mutation of the gene of Rab23 and abnormal expression of this protein can cause some diseases such as: Gorlin and Carpenter syndrome، thyroid carcinoma، hepatocell carcinoma، tumors and different types of cancers. Matherial and Modelling of this protein was done via Modeller9V7 by selection a suitable template with high similarity fom PDB database. The best model was selected by Procheck for simulation step and then molecular dynamic simulation was done via GROMACS. Autodock4. 2 was used for docking analysis of Rab23 with cholesterol for determination of binding sites. Stability of RMSD and energy plot showed that the constructed 3D model is stable and close to reality. Docking analysis displayed some binding sites for cholesterol. Having binding site for cholesterol suggests that this protein performes its role in docking to vesicle memberane through the region possesed cholesterol in association with other proteins such as GLI2 and GLI3. Owing to biological importance of Rab23، simulation of this protein in silico could be beneficial for therapeutic purposes in drug design and/or inhibitory ligands. Ling، molecular dynamic simulation