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Volume 8
Journal of Clinical & Experimental Pharmacology
Pharmacology and Medicinal Chemistry 2018
October 18-19, 2018
October 18-19, 2018 Dubai, UAE
International Conference on
18
th
International Conference on
&
Joint Meeting on
Pharmacology and Toxicology
Medicinal and Pharmaceutical Chemistry
[6]-gingerol as a natural scavenger of chemical carcinogens: A computational approach
Veronika Furlan, Martin Gladović and Urban Bren
University of Maribor, Slovenia
C
ancer is a major cause of death in developed countries, second after cardiac disease. In most of the cases, carcinogenesis
is associated with chemical modification of DNA. Therefore, exogenous chemical carcinogens are indeed implicated in
the aetiology of an increasing number of cancer types. The focus of the current contribution was to examine [6]-gingerol
from ginger as a natural scavenger of nine ultimate chemical carcinogens: aflatoxin B1 exo-8,9-epoxide, β-propiolactone,
2-cyanoethylene oxide, ethylene oxide, chloroethylene oxide, glycidamide, propylene oxide, styrene oxide and vinyl carbamate
epoxide. To evaluate [6]-gingerol efficiency, we expanded our research with an examination of glutathione - the strongest
endogenous scavenger of chemical carcinogens in human cells.
Ab initio
calculations of activation free energies were performed
at the Hartree-Fock level of theory in conjunction with three flexible basis sets. Our results obtained with implicit solvation
imply that glutathione cannot efficiently protect us from all studied chemical carcinogens, meaning that additional protection
is required for prevention of chemical carcinogenesis. According to our results, [6]-gingerol proved to be a universal and
extremely efficient natural scavenger of all chemical carcinogens of the epoxy type. Therefore, additional protection could
be assured by [6]-gingerol prophylaxis. Moreover, the obtained results present strong evidence in favor of the validity of the
proposed SN2 reactionmechanism for the alkylation reactions of [6]-gingerol and glutathione with chemical carcinogens of the
epoxy type and point to the applicability of quantum chemical methods to studies of early chemical carcinogenesis. The results
of our study identified a novel natural scavenger, namely [6]-gingerol, that could efficiently prevent DNA alkylation damage
by covalently binding to all studied ultimate carcinogens via a lower activation barrier. Therefore, we strongly believe that this
research represents the basis for further computational, experimental and clinical studies of anti-carcinogenic properties of
[6]-gingerol and for development of novel selective dietary supplements.
Biography
Veronika Furlan has received a Bachelor’s Degree in Chemistry in 2015 and Master’s Degree in Chemistry in 2017 under the supervision of Prof. Dr. Urban Bren at
the Faculty of Chemistry and Chemical Technology, University of Maribor, Slovenia. Her Master’s Thesis was focused on the examination of polyphenol [6]-gingerol
from ginger and three-peptide glutathione as natural scavengers of ultimate chemical carcinogens. She was awarded for her Master’s Thesis in 2017. In 2017 she
also started her PhD work in Chemistry at the Faculty of Chemistry and Chemical Technology, University of Maribor and joined Prof. Dr. Urban Bren’s laboratory.
In her current projects, Veronika is applying quantum-mechanical simulations to identify the most potent blocking agents from various natural sources for cancer
prevention and for the development of novel dietary supplements. She is also focused on applying molecular docking as well as molecular dynamics simulations
to understand the binding mechanism of suppressing agents to enzymes associated with carcinogenesis.
veronika.furlan@um.siVeronika Furlan et al., Clin Exp Pharmacol 2018, Volume 8
DOI: 10.4172/2161-1459-C3-034