Molecular dynamics investigation of psalmopeotoxin I. Probing the relationship between 3D structure, anti-malarial activity and thermal stability

Journal of Molecular Modeling

Volumn 17, Issue 4, 2011, Pages 769-775

  Gleeson, Matthew Paul ^a   Deechongkit, Songpon ^b,c   Ruchirawat, Somsak ^b,c  

^a KASETSART UNIVERSITY   (Thailand)

^b Toxicology and Management of Chemicals   (Thailand)

^c Toxicology and Management of Chemicals   (Thailand)

Author keywords

Anti malaria; CHARMM; Molecular dynamics; PCA; PcFK1; SAR; Tm

Indexed keywords

ANTIMALARIAL AGENT; PSALMOPEOTOXIN I; UNCLASSIFIED DRUG;

ANTIMALARIAL ACTIVITY; ARTICLE; BETA SHEET; DISULFIDE BOND; DRUG STABILITY; DRUG STRUCTURE; HYDROGEN BOND; MOLECULAR DYNAMICS; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION; THERMOSTABILITY;

ANTIMALARIALS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PLASMODIUM; PROTEIN STABILITY; SPIDER VENOMS; STRUCTURE-ACTIVITY RELATIONSHIP; TEMPERATURE;

EID: 79958077881     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0732-6     Document Type: Article

References (19)

1. PL Olliaro PB Boland 2001 Antimalarial drug discovery: old and new approaches J Expt Biol 206 65 83 10.1242/jeb.00589
2. K Mendis BJ Sina P Marchesini R Carter 2001 The neglected burden of Plasmodium vivax malaria Am J Trop Med Hyg 64 97 106 1:STN:280: DC%2BD3MzmsVOjuw%3D%3D (Pubitemid 32552576)
3. RG Ridley 2002 Medical need scientific opportunity and the drive for antimalarial drugs Nature 415 686 693 10.1038/415686a 10.1038/415686a 1:CAS:528:DC%2BD38XhsVCjtrc%3D (Pubitemid 34136402)
4. RW Snow JF Trape K Marsh 2001 The past present and future of childhood malaria mortality in Africa Trends Parasitol 17 593 597 10.1016/S1471-4922(01) 02031-1 10.1016/S1471-4922(01)02031-1 1:STN:280:DC%2BD38%2Fjs1OmtA%3D%3D (Pubitemid 34088120)
5. SJ Choi R Parent C Guillaume C Deregnaucourt C Delarbre DM Ojcius JJ Montagne ML Celerier A Phelipot M Amiche J Molgo JM Camadro C Guette 2004 Isolation and characterization of Psalmopeotoxin I and II: two novel antimalarial peptides from the venom of the tarantula Psalmopoeus cambridgei FEBS Lett 572 109 117 10.1016/j.febslet.2004.07.019 10.1016/j.febslet.2004.07. 019 1:CAS:528:DC%2BD2cXmsVGhsLY%3D (Pubitemid 39092521)
6. G Corzoa P Escoubas 2003 Pharmacologically active spider peptide toxins Cell Mol Life Sci 60 2409 2426 10.1007/s00018-003-3108-6 10.1007/s00018-003- 3108-6 (Pubitemid 37487261)
7. PK Pallaghy KJ Nielsen DJ Craik RS Norton 1994 A common structural motif incorporating a cystine knot and a triple-stranded β-sheet in toxic and inhibitory polypeptides Protein Sci 3 1833 1836 10.1002/pro.5560031022 1:CAS:528:DyaK2MXit1yjsLs%3D
8. C Pimentel SJ Choi B Chagot C Guette JM Camadro H Darbon 2006 Solution structure of PcFK1 a spider peptide active against Plasmodium falciparum Protein Sci 15 628 634 10.1110/ps.051860606 10.1110/ps.051860606 1:CAS:528: DC%2BD28XitlGlurs%3D
9. Kamolkijkarn P, Prasertdee T, Netirojjanakul C, Sarnpitak P, Ruchirawat S (2010) Deechongkit Synthesis, biophysical, and biological studies of wild-type and mutant psalmopeotoxins - anti-malarial cysteine knot peptides from Psalmopoeus cambridgei. Peptides. 31(4):533-540. doi: 10.1016/j.peptides.2010. 01.00
10. AJ Hopfinger S Wang JS Tokarski B Jin M Albuquerque PJ Madhav C Duraiswami 1997 Construction of 3D-QSAR Models Using the 4D-QSAR Analysis Formalism J Am Chem Soc 119 10509 10524 10.1021/ja9718937 10.1021/ja9718937 1:CAS:528:DyaK2sXms1Ogur0%3D (Pubitemid 27487990)
11. BR Brooks RE Bruccoleri BD Olafson DJ States S Swaminathan M Karplus 1983 CHARMM: A program for macromolecular energy minimization and dynamics calculations J Comput Chem 4 187 217 10.1002/jcc.540040211 10.1002/jcc.540040211 1:CAS:528:DyaL3sXit1aiu7w%3D
12. RCSB Protein databank: http://www.rcsb.org/
13. Discovery Studio 2.1 Accelrys Inc, 10188 Telesis Court, Suite 100, San Diego, CA 92121, USA. www.accelrys.com
14. AD MacKerell D Bashford M Bellott RL Dunbrack JD Evanseck MJ Field S Fischer J Gao H Guo S Ha D Joseph-McCarthy L Kuchnir K Kuczera FTK Lau C Mattos S Michnick T Ngo DT Nguyen B Prodhom WE Reiher B Roux M Schlenkrich JC Smith R Stote J Straub M Watanabe J Wiórkiewicz-Kuczera D Yin M Karplus 1998 All-atom empirical potential for molecular modeling and dynamics studies of proteins J Phys Chem B 102 3586 3616 10.1021/jp973084f 10.1021/jp973084f 1:CAS:528:DyaK1cXivVOlsb4%3D (Pubitemid 128576688)
15. WL Jorgensen J Chandrasekhar JD Madura RW Impey ML Klein 1983 Comparison of simple potential functions for simulating liquid water J Chem Phys 79 926 935 10.1063/1.445869 10.1063/1.445869 1:CAS:528:DyaL3sXksF2htL4%3D
16. T Darden D York L Pedersen 1993 Particle mesh Ewald: An N•log(N) method for Ewald sums in large systems J Chem Phys 98 10089 10092 10.1063/1.464397 10.1063/1.464397 1:CAS:528:DyaK3sXks1Ohsr0%3D
17. Jackson JE (1991) A user's guide to principal components. Wiley, New York
18. S Wold P Geladi K Esbensen J Öhman 1987 Multi-way principal components-and PLS-analysis J Chemometr 1 41 46 10.1002/cem.1180010107 10.1002/cem.1180010107 1:CAS:528:DyaL2sXit1Kns7c%3D
19. SPSS 16.0, SPSS Inc, 233 S Wacker Drive, 11th floor, Chicago IL, 60606-6307, USA. www.spss.com