In silico studies of potential selective inhibitors of thymidylate kinase from variola virus
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F21%3A50018474" target="_blank" >RIV/62690094:18470/21:50018474 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11150/21:10435245 RIV/00179906:_____/21:10435245
Result on the web
<a href="https://www.mdpi.com/1424-8247/14/10/1027" target="_blank" >https://www.mdpi.com/1424-8247/14/10/1027</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/ph14101027" target="_blank" >10.3390/ph14101027</a>
Alternative languages
Result language
angličtina
Original language name
In silico studies of potential selective inhibitors of thymidylate kinase from variola virus
Original language description
Continuing the work developed by our research group, in the present manuscript, we per-formed a theoretical study of 10 new structures derived from the antivirals cidofovir and ribavirin, as inhibitor prototypes for the enzyme thymidylate kinase from Variola virus (VarTMPK). The proposed structures were subjected to docking calculations, molecular dynamics simulations, and free energy calculations, using the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method, in-side the active sites of VarTMPK and human TMPK (HssTMPK). The docking and molecular dynamic studies pointed to structures 2, 3, 4, 6, and 9 as more selective towards VarTMPK. In addition, the free energy data calculated through the MM-PBSA method, corroborated these results. This suggests that these compounds are potential selective inhibitors of VarTMPK and, thus, can be considered as template molecules to be synthesized and experimentally evaluated against smallpox. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.
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
30104 - Pharmacology and pharmacy
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Pharmaceuticals
ISSN
1424-8247
e-ISSN
—
Volume of the periodical
14
Issue of the periodical within the volume
10
Country of publishing house
CH - SWITZERLAND
Number of pages
16
Pages from-to
"Article number: 1027"
UT code for WoS article
000726388100001
EID of the result in the Scopus database
2-s2.0-85117309908