期刊
CHEMICAL PHYSICS LETTERS
卷 509, 期 4-6, 页码 169-174出版社
ELSEVIER
DOI: 10.1016/j.cplett.2011.04.085
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资金
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES)
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq)
- Fundacao de Amparo e Desenvolvimento da Pesquisa (FADESP)
- Pro-Reitoria de Pesquisa e Pos-Graduacao of Universidade Federal do Para (PROPESP-UFPA)
Plasmepsin IV (PM IV) is a potential target for developing drugs against malaria. This Letter presents results of QM/MM dynamic simulations applied to the study of the protonation state of two aspartates (Asp34 and Asp214) catalytic residues of PM IV in complex with KNI-764 inhibitor. The potential of mean force profile was used to assign the protonation state of the two catalytic aspartates in PM IV-KNI-764 complex. The results indicate that protonation of the 214 residue is more favorable. In addition, energy terms decomposition was used to explore key interactions between the main residues and KNI-764 inhibitor. (C) 2011 Elsevier B.V. All rights reserved.
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