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Molecular docking studies towards development of novel Gly-Phe analogs for potential inhibition of Cathepsin C (dipeptidyl peptidase I).
Abstrakt
Cathepsin C is a cysteine protease required for activation of various pro-inflammatory serine proteases and, essentially, is of interest as a therapeutic target. Cathepsin C coordinate system was employed as a model to study the interaction of some already available inhibitors of Cathepsin C. Compounds containing Gly-Phe fragment with functional groups at its ends were designed by knowledge based approach. Using AutoDock and Discovery Studio Client 3.1 software packages, binding energy of different conformations and ten scoring functions (LigScore1, LigScore2, PLP1, PLP2, JAIN, PMF, PMF04, LUDI_1, LUDI_2 and LUDI_3) were calculated for newly designed compounds. These docking studies revealed favorable energy scores which also helps to understand interaction of ligands with enzyme.
Autorzy (4)
-
M. Jegwiński
- Wroclaw University of Te chnology Department Bioorganic Chemistry
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- Wersja publikacji
- Accepted albo Published Version
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Informacje szczegółowe
- Kategoria:
- Publikacja w czasopiśmie
- Typ:
- publikacja w in. zagranicznym czasopiśmie naukowym (tylko język obcy)
- Opublikowano w:
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International Journal for Computational Biology
nr 3,
strony 3 - 26,
ISSN: 2278-8115 - Tytuł wydania:
- analogs for potential inhibition of Cathepsin C (dipeptidyl peptidase I). strony 3 - 26
- Język:
- angielski
- Rok wydania:
- 2014
- Opis bibliograficzny:
- Umesh K., Monikaben P., Jegwiński M., Bagiński M.. Molecular docking studies towards development of novel Gly-Phe analogs for potential inhibition of Cathepsin C (dipeptidyl peptidase I).. International Journal for Computational Biology, 2014, Vol. 3, nr. 1, s.3-26
- Weryfikacja:
- Politechnika Gdańska
wyświetlono 87 razy