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OJBTM
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.
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