Detail
Článek
Článek online
FT
Medvik - BMČ
  • Je něco špatně v tomto záznamu ?

QSAR Study of N-Myristoyltransferase Inhibitors of Antimalarial Agents

L. Santos-Garcia, MA. de Mecenas Filho, K. Musilek, K. Kuca, TC. Ramalho, EFF. da Cunha,

. 2018 ; 23 (9) : . [pub] 20180913

Jazyk angličtina Země Švýcarsko

Typ dokumentu časopisecké články

Perzistentní odkaz   https://www.medvik.cz/link/bmc19000371

Grantová podpora
NV16-34390A MZ0 CEP - Centrální evidence projektů

Malaria is a disease caused by protozoan parasites of the genus Plasmodium that affects millions of people worldwide. In recent years there have been parasite resistances to several drugs, including the first-line antimalarial treatment. With the aim of proposing new drugs candidates for the treatment of disease, Quantitative Structure⁻Activity Relationship (QSAR) methodology was applied to 83 N-myristoyltransferase inhibitors, synthesized by Leatherbarrow et al. The QSAR models were developed using 63 compounds, the training set, and externally validated using 20 compounds, the test set. Ten different alignments for the two test sets were tested and the models were generated by the technique that combines genetic algorithms and partial least squares. The best model shows r² = 0.757, q²adjusted = 0.634, R²pred = 0.746, R²m = 0.716, ∆R²m = 0.133, R²p = 0.609, and R²r = 0.110. This work suggested a good correlation with the experimental results and allows the design of new potent N-myristoyltransferase inhibitors.

Citace poskytuje Crossref.org

000      
00000naa a2200000 a 4500
001      
bmc19000371
003      
CZ-PrNML
005      
20190107104202.0
007      
ta
008      
190107s2018 sz f 000 0|eng||
024    7_
$a 10.3390/molecules23092348 $2 doi
035    __
$a (PubMed)30217086
040    __
$a ABA008 $b cze $d ABA008 $e AACR2
041    0_
$a eng
044    __
$a sz
100    1_
$a Santos-Garcia, Letícia $u Departamento de Química, Universidade Federal de Lavras, Lavras 37200-000, Brazil. leticiasantosg@hotmail.com.
245    10
$a QSAR Study of N-Myristoyltransferase Inhibitors of Antimalarial Agents / $c L. Santos-Garcia, MA. de Mecenas Filho, K. Musilek, K. Kuca, TC. Ramalho, EFF. da Cunha,
520    9_
$a Malaria is a disease caused by protozoan parasites of the genus Plasmodium that affects millions of people worldwide. In recent years there have been parasite resistances to several drugs, including the first-line antimalarial treatment. With the aim of proposing new drugs candidates for the treatment of disease, Quantitative Structure⁻Activity Relationship (QSAR) methodology was applied to 83 N-myristoyltransferase inhibitors, synthesized by Leatherbarrow et al. The QSAR models were developed using 63 compounds, the training set, and externally validated using 20 compounds, the test set. Ten different alignments for the two test sets were tested and the models were generated by the technique that combines genetic algorithms and partial least squares. The best model shows r² = 0.757, q²adjusted = 0.634, R²pred = 0.746, R²m = 0.716, ∆R²m = 0.133, R²p = 0.609, and R²r = 0.110. This work suggested a good correlation with the experimental results and allows the design of new potent N-myristoyltransferase inhibitors.
650    _2
$a acyltransferasy $x antagonisté a inhibitory $7 D000217
650    _2
$a algoritmy $7 D000465
650    _2
$a antimalarika $x chemie $x farmakologie $7 D000962
650    _2
$a racionální návrh léčiv $7 D015195
650    _2
$a léková rezistence $x účinky léků $7 D004351
650    _2
$a lidé $7 D006801
650    _2
$a metoda nejmenších čtverců $7 D016018
650    _2
$a molekulární modely $7 D008958
650    _2
$a Plasmodium $x účinky léků $x enzymologie $7 D010961
650    _2
$a protozoální proteiny $x antagonisté a inhibitory $7 D015800
650    _2
$a kvantitativní vztahy mezi strukturou a aktivitou $7 D021281
655    _2
$a časopisecké články $7 D016428
700    1_
$a de Mecenas Filho, Marco Antônio $u Departamento de Química, Universidade Federal de Lavras, Lavras 37200-000, Brazil. marcomecenasfilho@gmail.com.
700    1_
$a Musilek, Kamil $u Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove 50005, Czech Republic. kamil.musilek@uhk.cz. Biomedical Research Center, University Hospital Hradec Kralove, Hradec Kralove 50005, Czech Republic. kamil.musilek@uhk.cz.
700    1_
$a Kuca, Kamil $u Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove 50005, Czech Republic. kamil.kuca@uhk.cz.
700    1_
$a Ramalho, Teodorico Castro $u Departamento de Química, Universidade Federal de Lavras, Lavras 37200-000, Brazil. teo@dqi.ufla.br. Center for Basic and Applied Research, University Hradec Kralove, Hradec Kralove 50005, Czech Republic. teo@dqi.ufla.br.
700    1_
$a da Cunha, Elaine Fontes Ferreira $u Departamento de Química, Universidade Federal de Lavras, Lavras 37200-000, Brazil. elaine_cunha@dqi.ufla.br.
773    0_
$w MED00180394 $t Molecules $x 1420-3049 $g Roč. 23, č. 9 (2018), s.
856    41
$u https://pubmed.ncbi.nlm.nih.gov/30217086 $y Pubmed
910    __
$a ABA008 $b sig $c sign $y a
990    __
$a 20190107 $b ABA008
999    __
$a ok $b bmc $g 1364474 $s 1038494
BAS    __
$a 3
BAS    __
$a PreBMC
BMC    __
$a 2018 $b 23 $c 9 $e 20180913 $i 1420-3049 $m Molecules $n Molecules $x MED00180394
GRA    __
$a NV16-34390A $p MZ0
LZP    __
$a Pubmed-20190107

Najít záznam

Citační ukazatele

Pouze přihlášení uživatelé

Možnosti archivace