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Molecular docking studies towards development of novel Gly-Phe analogs for potential inhibition of Cathepsin C (dipeptidyl peptidase I).
Abstract
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.
Authors (4)
-
M. Jegwiński
- Wroclaw University of Te chnology Department Bioorganic Chemistry
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- Category:
- Articles
- Type:
- publikacja w in. zagranicznym czasopiśmie naukowym (tylko język obcy)
- Published in:
-
International Journal for Computational Biology
no. 3,
pages 3 - 26,
ISSN: 2278-8115 - Title of issue:
- analogs for potential inhibition of Cathepsin C (dipeptidyl peptidase I). strony 3 - 26
- Language:
- English
- Publication year:
- 2014
- Bibliographic description:
- 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
- Verified by:
- Gdańsk University of Technology
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