Three-dimensional structure of Plasmodium falciparum Ca2+ -ATPase(PfATP6) and docking of artemisinin derivatives to PfATP6 - PubMed (original) (raw)
Three-dimensional structure of Plasmodium falciparum Ca2+ -ATPase(PfATP6) and docking of artemisinin derivatives to PfATP6
Mankil Jung et al. Bioorg Med Chem Lett. 2005.
Abstract
Construction of the 3D structure of PfATP6 by homology modeling and docking simulation of artemisinin derivatives to this protein model are reported. Docking and consequent LUDI scores show good relation with in vitro antimalarial activities. The main binding source of artemisinins to the PfATP6 is hydrophobic interaction and biologically important peroxide bonds were exposed to outside of the binding pocket. This study suggests binding of artemisinin to PfATP6 precedes activation of peroxide bond by Fe(2+) species.
Similar articles
- The binding modes and binding affinities of artemisinin derivatives with Plasmodium falciparum Ca2+-ATPase (PfATP6).
Naik PK, Srivastava M, Bajaj P, Jain S, Dubey A, Ranjan P, Kumar R, Singh H. Naik PK, et al. J Mol Model. 2011 Feb;17(2):333-57. doi: 10.1007/s00894-010-0726-4. Epub 2010 May 12. J Mol Model. 2011. PMID: 20461426 - Docking studies of structurally diverse antimalarial drugs targeting PfATP6: no correlation between in silico binding affinity and in vitro antimalarial activity.
Garah FB, Stigliani JL, Coslédan F, Meunier B, Robert A. Garah FB, et al. ChemMedChem. 2009 Sep;4(9):1469-79. doi: 10.1002/cmdc.200900200. ChemMedChem. 2009. PMID: 19645001 - The Plasmodium falciparum Ca(2+)-ATPase PfATP6: insensitive to artemisinin, but a potential drug target.
Arnou B, Montigny C, Morth JP, Nissen P, Jaxel C, Møller JV, Maire Ml. Arnou B, et al. Biochem Soc Trans. 2011 Jun;39(3):823-31. doi: 10.1042/BST0390823. Biochem Soc Trans. 2011. PMID: 21599655 - Considerations on the mechanism of action of artemisinin antimalarials: part 1--the 'carbon radical' and 'heme' hypotheses.
Haynes RK, Cheu KW, N'Da D, Coghi P, Monti D. Haynes RK, et al. Infect Disord Drug Targets. 2013 Aug;13(4):217-77. doi: 10.2174/1871526513666131129155708. Infect Disord Drug Targets. 2013. PMID: 24304352 Review. - Artemisinin: an endoperoxidic antimalarial from Artemisia annua L.
Ziffer H, Highet RJ, Klayman DL. Ziffer H, et al. Fortschr Chem Org Naturst. 1997;72:121-214. doi: 10.1007/978-3-7091-6527-0_2. Fortschr Chem Org Naturst. 1997. PMID: 9369092 Review. No abstract available.
Cited by
- Polymorphism of PfATPase in Niger: detection of three new point mutations.
Ibrahim ML, Khim N, Adam HH, Ariey F, Duchemin JB. Ibrahim ML, et al. Malar J. 2009 Feb 18;8:28. doi: 10.1186/1475-2875-8-28. Malar J. 2009. PMID: 19226462 Free PMC article. - Mechanism of artemisinin resistance for malaria PfATP6 L263 mutations and discovering potential antimalarials: An integrated computational approach.
N N, C GP, Chakraborty C, V K, D TK, V B, R S, Lu A, Ge Z, Zhu H. N N, et al. Sci Rep. 2016 Jul 29;6:30106. doi: 10.1038/srep30106. Sci Rep. 2016. PMID: 27471101 Free PMC article. - Targeting oncogenic Notch signaling with SERCA inhibitors.
Pagliaro L, Marchesini M, Roti G. Pagliaro L, et al. J Hematol Oncol. 2021 Jan 6;14(1):8. doi: 10.1186/s13045-020-01015-9. J Hematol Oncol. 2021. PMID: 33407740 Free PMC article. Review. - Geographic structuring of the Plasmodium falciparum sarco(endo)plasmic reticulum Ca2+ ATPase (PfSERCA) gene diversity.
Jambou R, Martinelli A, Pinto J, Gribaldo S, Legrand E, Niang M, Kim N, Pharath L, Volnay B, Ekala MT, Bouchier C, Fandeur T, Berzosa P, Benito A, Ferreira ID, Ferreira C, Vieira PP, Alecrim Md, Mercereau-Puijalon O, Cravo P. Jambou R, et al. PLoS One. 2010 Feb 25;5(2):e9424. doi: 10.1371/journal.pone.0009424. PLoS One. 2010. PMID: 20195531 Free PMC article. - Multiplex PCR and oligonucleotide microarray for detection of single-nucleotide polymorphisms associated with Plasmodium falciparum drug resistance.
Zhang GQ, Guan YY, Sheng HH, Zheng B, Wu S, Xiao HS, Tang LH. Zhang GQ, et al. J Clin Microbiol. 2008 Jul;46(7):2167-74. doi: 10.1128/JCM.00081-08. Epub 2008 Apr 30. J Clin Microbiol. 2008. PMID: 18448699 Free PMC article.
Publication types
MeSH terms
Substances
LinkOut - more resources
Full Text Sources
Miscellaneous