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OJBTM

Online Journal of Bioinformatics

Established 1995

ISSN  1443-2250

 

Volume 24 (1):6-13, 2023.


Effect of curcumin analogs on papilloma virus.

 

Ajay Kumar Singh, Krishna Misra.

 

Centre For Biomedical Magnetic Resonance, SGPGI campus, Lucknow

 

ABSTRACT

 

Singh AK, Misra K., Effect of 3D structure and curcumin analogs on papilloma virus, Onl J Bioinform., 24 (1):6-13, 2023. Curcumin diferuloyl methane and its naturally occurring analogs viz. demethoxy, bis-demethoxy and cyclo-curcumin from rhizomes of Curcuma spp (turmeric) may inhibit proliferation of tumor cells. In silico analyses suggest super binding with HPV E6 protein target for tumor suppressor p53 to induce apoptosis. Target nuclear protein HPV E6 (PDB i.d. 2fk4) incorporates 158 amino acids which can induce oral and cervical cancer. NMR structure of oncoproteins HPV 16 E6 was downloaded to identify 3 binding pockets in angstrom grid spaces and radius of probe for a 5 angstrom binding site. We found GLY 8, ARG 25 and GLN 46 were closest residues to PKT 1, PKT 2 and PKT 14 respectively. Pockets were visualized and nearest residues determined within 5 A. For 10 docking runs, cyclo-curcumin analog binding energy -4.41, -6.88 and -5.44 in 5th, 5th and 3rd run respectively.  Ligands were visualized for inter and intra H-Bonds revealing maximum 10 intra molecular H-bonding on 1st active site with GLY 8 for strongest binding bis-demethoxy and demethoxy curcumins with fewer inter molecular H-bonding on 2nd active site with residue ARG 25, 9 and 8 respectively. We find that these compounds could be targets to inhibit viral oral and cervical cancer.

 

KEY WORDS: HPV (Human Papilloma virus), OC (oral cavity), PDB (Protein Data Bank).


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