Intermolecular interactions between DNA and methamphetamine, amphetamine, ecstasy and their major metabolites
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F18%3A50014991" target="_blank" >RIV/62690094:18470/18:50014991 - isvavai.cz</a>
Alternative codes found
RIV/00179906:_____/18:10385035
Result on the web
<a href="http://dx.doi.org/10.1080/07391102.2017.1386592" target="_blank" >http://dx.doi.org/10.1080/07391102.2017.1386592</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/07391102.2017.1386592" target="_blank" >10.1080/07391102.2017.1386592</a>
Alternative languages
Result language
angličtina
Original language name
Intermolecular interactions between DNA and methamphetamine, amphetamine, ecstasy and their major metabolites
Original language description
In this work, we carried out a theoretical investigation regarding amphetamine-type stimulants, which can cause central nervous system degeneration, interacting with human DNA. These include amphetamine, methamphetamine, 3,4-Methylenedioxymethamphetamine (also known as ecstasy), as well as their main metabolites. The studies were performed through molecular docking and molecular dynamics simulations, where molecular interactions of the receptor-ligand systems, along with their physical-chemical energies, were reported. Our results show that 3,4-Methylenedioxymethamphetamine and 3,4-Dihydroxymethamphetamine (ecstasy) present considerable reactivity with the receptor (DNA), suggesting that these molecules may cause damage due to human-DNA. These results were indicated by free Gibbs change of bind (G(bind)) values referring to intermolecular interactions between the drugs and the minor grooves of DNA, which were predominant for all simulations. In addition, it was observed that 3,4-Dihydroxymethamphetamine (G(bind)=-13.15kcal/mol) presented greater spontaneity in establishing interactions with DNA in comparison to 3,4-Methylenedioxymethamphetamine (G(bind)=-8.61kcal/mol). Thus, according with the calculations performed our results suggest that the 3,4-Methylenedioxymethamphetamine and 3,4-Dihydroxymethamphetamine have greater probability to provide damage to human DNA fragments.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10608 - Biochemistry and molecular biology
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of biomolecular structure and dynamics
ISSN
0739-1102
e-ISSN
—
Volume of the periodical
36
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
3047-3057
UT code for WoS article
000451749300004
EID of the result in the Scopus database
—