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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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