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Abstract
Based on the structure of the most potential inhibitor diamidophosphate, various novel groups of inhibitors were developed by knowledge-based design approach with covalent carbon-phosphorus or carbon-phosphorus-carbon bond to improve hydrolytic stability to inhibit the microbial ureases. Designed compounds were evaluated with 10 (LigScore1, LigScore2, PLP1, PLP2, JAIN, PMF, PMF04, LUDI_1, LUDI_2 and LUDI_3) different scoring functions implemented in Discovery Studio and conformation analysis by AutoDock package.
Authors (4)
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L. Berlicki
- . .
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- Category:
- Articles
- Type:
- artykuły w czasopismach recenzowanych i innych wydawnictwach ciągłych
- Published in:
-
International Journal for Computational Biology
no. 3,
pages 31 - 38,
ISSN: 2278-8115 - Language:
- English
- Publication year:
- 2014
- Bibliographic description:
- Kalathiya U., Padariya M., Berlicki L., Bagiński M.: COMPUTER-AIDED DESIGN OF ORGANOPHOSPHORUS INHIBITORS OF UREASE// International Journal for Computational Biology. -Vol. 3., nr. 1 (2014), s.31-38
- Verified by:
- Gdańsk University of Technology
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