Open AccessIn silico Study of the Interactions between Schiff Base Polyphenols and HPV 16 E6/E6AP/p53 complex
Author(s) -
Jeremiah Ogah,
Olatunji Matthew Kolawole,
Steven O. Oguntoye,
Muhammed Mustapha Suleiman
Publication year - 2021
Publication title -
nigerian journal of pure and applied sciences/nigerian journal of pure applied sciences
Language(s) - English
Resource type - Journals
eISSN - 2756-3928
pISSN - 2756-4045
DOI - 10.48198/njpas/21.a19
Subject(s) - polyphenol , autodock , chemistry , curcumin , docking (animal) , indoline , molecule , myricetin , stereochemistry , schiff base , carbon 13 nmr , proton nmr , in silico , biochemistry , organic chemistry , flavonoid , antioxidant , medicine , kaempferol , nursing , gene
The rise in the incidence of cervical cancer globally has accentuate attention to the potential role of polyphenols as anticancer agents. Different studies have demonstrated the role of some polyphenols in altering Human Papillomavirus (HPV) carcinogenesis. Thus, this study was aimed at establishing the potentials of Schiff-based polyphenols from imesatin and satin as anticancer agents through in silico analysis. The polyphenols were synthesized and characterized using elemental analyses, spectroscopic analyses, UV-visible, Infrared, and Nuclear Magnetic Resonance (1H NMR and 13C, NMR). Molecular docking study of the polyphenols was carried out using Auto Dock Vina. The oncogenic E6 protein structure of HPV 16 was obtained from the protein bank (ID: 4XR8). The E6 proteins were prepared using AutoDock tools. Water molecules were removed from the protein molecules while hydrogen atoms were added. Also, the structures of Curcumin and Isomericitrinwere obtained from PubChem. Results showed that three different Schiff based polyphenols were obtained from the synthesis; 3-(2’,4’-dimethoxy benzylidene hydrazono) indoline-2-one (DMBH), 3-(2’-hydroxy-4’-methoxybenzylidene hydrazono) indoline-2-one (HMBD), and 3-((4-4’-((2’’, 4’’-dimethoxy benzylidene amino) benzyl)phenyl)imino) indoline-2-one (DMBP). Higher ability of the docked polyphenols to bind to the E6/E6AP/p53 complex when compared to Curcumin was revealed. Also, results showed that the binding energy of Curcumin and Isomericitrin were -7.1kcal/mol and -8.4kcal/mol respectively while that of the polyphenols ranged from -7.4kcal/mol to -7.9kcal/mol. The molecular docking results of the polyphenols used in this study further confirmtheir potentials as strong anti-cancer agents.