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Online Journal of Bioinformatics ©
Volume 14 (3): 302-310, 2013.
In silico inhibitors for human papillomavirus 16 E7 protein.
Kumar S1*, Jena L1, Mohod K1, Daf S2, Varma A3.
1Biochemistry & Bioinformatics Centre, Mahatma Gandhi Institute of Medical Sciences, Sevagram, Maharashtra, India 2Datta Meghe Institute of Medical Sciences (Deemed University), Nagpur, 3Advanced Centre for Treatment, Research & Education in Cancer, Khargar, Navi Mumbai, India.
Kumar S, Jena L, Mohod K, Daf S, Varma A., In silico inhibitors for human papillomavirus 16 E7 protein, Onl J Bioinform., 14 (3): 302-310, 2013. Human papillomavirus (HPV) infection is the leading cause of cancer mortality among women worldwide. In silico inhibitors against E7 onco-protein of high risk HPV 16 which inactivates retinoblastoma tumor suppressor protein (pRB) is described. A homology model of HPV 16 E7 was built using Phyre 2 server followed by structural refinement and energy minimization by YASARA Energy Minimization Server. The refined model reliability was assessed through Procheck, ProSA and ProQ. A total of 5000 drug like compounds were downloaded from ZINC database based on the properties similar to the known inhibitor Jaceosidin (5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one). Virtual -ligand - screenings approaches were applied to screen the appropriate drug like compounds using molecular docking program Auto Dock Vina in PyRx 0.8 and 5 best novel drug-like compounds were identified as potential competitive inhibitors against E7 of HPV 16 compared to Jaceosidin, a known inhibitor.
Keywords: HPV 16, E7, Virtual Screening, Inhibitors, Cancer, pRb.