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OJBTM

Online Journal of Bioinformatics

 

Volume 22 (1): 18-23, 2021.


In silico curcumin analog binding with Human papilloma virus 16 E6 protein.

 

Ajay Kumar Singh and Krishna Misra.

 

Centre For Biomedical Magnetic Resonance, SGPGI campus, Lucknow.

 

ABSTRACT

 

Kumar Singh A, Misra K., In silico curcumin analog binding with Human papilloma virus 16 E6 protein, Onl J Bioinform., 22 (1): 18-23, 2021. Curcumin (diferuloyl methane) natural analogs demethoxy, bis-demethoxy and cyclo-curcumin, present in rhizomes of Curcuma turmeric inhibit proliferation of tumor cells. In silico studies suggested strong binding with active sites on HPV E6 protein, an ideal target for restoring tumor suppressor function of p53 thus allowing apoptosis of infected cells. Target nuclear protein HPV E6 (PDB i.d. 2fk4) 158 amino acids long is actively involved in oral and cervical cancers. We found that analogs demethoxy, bis-demethoxy and specifically cyclo-curcumin bound strongly with HPV 16 E6 protein (PDB I.d. 2fk4). Intermolecular binding interactions were specific with conserved orientation. Low energy H bonding in HPV 16 E6 protein (PDB id: 2fk4) with curcumin or cyclo-curcumin suggest potential drugs for oral and cervical cancer. Enhancing hydrogen donors/acceptors in cyclo- curcumin could boost anti-cancer activity.

 

KEY WORDS: Curcumin, papilloma virus, binding, cancer.


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