Homology Modeling Studies, Compounds Targeting the CXCR4 Protein of Using Molecular Docking

The cancer profile in the Indian state of Uttarakhand reveals that the breast cancer is the most prevalent type of cancers in females followed by cervical and ovarian type. Literature survey shows that the CXCR4 protein of is responsible for causing several forms of cancer in human. Therefore, it is of interest to screen CXCR4 target protein with known natural compounds using computer aided molecular modeling and docking tools. The complete structure of CXCR4 is unknown. Hence, the CXCR4 structure model was constructed using different online servers followed by molecular docking five known compounds of4-aminosalicylic acid, eugenol, gallic acid, salicylic acid, gentisic acid, and ifosfamideas reference ligandwith best CXCR4 protein model predicted by Swissmodel Server. The screening exercise shows that eugenol (with reranke score -64, 68), a natural compound has the top binding properties. Thus, it is of interest to consider the compound for further validation.