title: Computer aided screening of natural compounds targeting the E6 protein of HPV using molecular docking.
abstract: 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 E6 protein of Human Papilloma Virus-16 (HPV-16) is responsible for causing several forms of cancer in human. Therefore, it is of interest to screen HPV-16 E6 target protein with known natural compounds using computer aided molecular modeling and docking tools. The complete structure of E6 is unknown. Hence, the E6 structure model was constructed using different online servers followed by molecular docking of Colchine, Curcumin, Daphnoretin, Ellipticine and Epigallocatechin-3-gallate; five known natural compounds with best E6 protein model predicted by Phyre2 server. The screening exercise shows that Daphnoretin (with binding free energy of -8.3 kcal/mol), a natural compound derived from Wikstroemia indica has the top binding properties. Thus, it is of interest to consider the compound for further validation.
authors.affiliation: Department of Biotechnology, Govind Ballabh Pant Engineering College, Pauri Garhwal-246194, Uttarakhand, India.
authors.forename: Saril
authors.initials: S
authors.lastname: Mamgain
authors.affiliation: Department of Biotechnology, Govind Ballabh Pant Engineering College, Pauri Garhwal-246194, Uttarakhand, India.
authors.forename: Pushpendra
authors.initials: P
authors.lastname: Sharma
authors.affiliation: Department of Biotechnology, Govind Ballabh Pant Engineering College, Pauri Garhwal-246194, Uttarakhand, India ; Department of Molecular Biology & Genetic Engineering, College of Basic Sciences & Humanities, G. B. Pant University of Agriculture & Technology, Pantnagar-263145, Uttarakhand, India.
authors.forename: Rajesh Kumar
authors.initials: RK
authors.lastname: Pathak
authors.affiliation: Department of Biotechnology, Govind Ballabh Pant Engineering College, Pauri Garhwal-246194, Uttarakhand, India.
authors.forename: Mamta
authors.initials: M
authors.lastname: Baunthiyal
keywords: Daphnoretin; E6 Protein; Human Papilloma Virus; Molecular Docking; Wikstroemia indica