Integrating GUSAR and QSAR analyses for antimalarial activity of synthetic prodiginines against multi drug resistant strain

Medicinal Chemistry Research

Volumn 22, Issue 5, 2013, Pages 2284-2292

  Mahajan, Devidas T ^a   Masand, Vijay H ^a   Patil, Komalsing N ^a   Hadda, Taibi Ben ^b   Rastija, Vesna ^c  

^a Vidya Bharati College   (India)

^b FACULTÉ DES SCIENCES   (Morocco)

^c JOSIP JURAJ STROSSMAYER UNIVERSITY OF OSIJEK   (Croatia)

Author keywords

Antimalarial activity; GUSAR; Prodiginines; QSAR

Indexed keywords

ANTIMALARIAL AGENT; CHLOROQUINE; PYRROLE DERIVATIVE;

ANTIMALARIAL ACTIVITY; ARTICLE; DRUG EFFICACY; GENERAL UNRESTRICTED STRUCTURE ACTIVITY RELATIONSHIP ANALYSIS; IC 50; IN VITRO STUDY; NONHUMAN; PLASMODIUM FALCIPARUM; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICAL PARAMETERS; STRUCTURE ACTIVITY RELATION;

EID: 84879686982     PISSN: 10542523     EISSN: 15548120     Source Type: Journal    
DOI: 10.1007/s00044-012-0223-7     Document Type: Article

References (23)

1. Bohari MH, Srivastava HK, Sastry GN (2011) Analogue-based approaches in anti-cancer compound modelling: the relevance of QSAR models. Org Med Chem Lett 1(3):1-12
2. Filimonov DA, Poroikov VV, Borodina YV, Gloriozova TA (1999) Chemical similarity assessment through multilevel neighborhoods of atoms: definition and comparison with the other descriptors. J Chem Inf Comput Sci 39:666-670
3. Filimonov DA, Akimov DV, Poroikov VV (2004) The method of Self-Consistent Regression for the quantitative analysis of relationships between structure and properties of chemicals. Pharm Chem J 38(1):21-24
4. Filimonov DA, Zakharov AV, Lagunin AA, Poroikov VV (2009) QNA based 'Star Track' QSAR approach SAR and QSAR. Environ Res 20(7-8):679-709
5. Jawarkar RD, Masand VH, Patil KN, Mahajan DT, Youssoufi MH, Hadda TB, Kumbhare SL (2010) 3D-QSAR study on coumarin analogues as potent inhibitors of MAO-B using a COMFA approach. Der Pharma Chem 2(6):302-310
6. Kokurkina GV, Dutov MD, Shevelev SA, Popkov SV, Zakharov AV, Poroikov VV (2011) Synthesis, antifungal activity and QSAR study of 2- arylhydroxynitroindoles. Eur J Med Chem 46:4374-4382
7. Mahajan DT, Jawarkar RD, Patil KN, Masand VH, Nazerruddin GM (2010) 3D-QSAR studies on xanthone derivatives to understand pharmacological activities as MAO inhibitors. Der Pharma Chem 2(4):298-308
8. Masand VH, Jawarkar RD, Patil KN, Mahajan DT, Hadda TB, Kurhade GH (2010a) COMFA analysis and toxicity risk assessment of coumarin analogues as Mao-A inhibitors: attempting better insight in drug design. Der Pharm Lett 2(6):350-357
9. Masand VH, Jawarkar RD, Patil KN, Nazerruddin GM, Bajaj SO (2010b) Correlation potential of Wiener index vis-à-vis molecular refractivity, Antimalarial activity of xanthone derivatives. Org Chem Indian J 6(1):30-38
10. Masand VH, Jawarkar RD, Mahajan DT, Hadda TB, Manikrao AM, Khatale PN, Vyas JV (2011) Presuming the probable anti-inflammatory mechanism of ursolic acid: a plant derived pentacyclic triterpenoid, using molecular docking. J Comput Method Mol Des 1(2):9-13
11. Masand VH, Jawarkar RD, Mahajan DT, Hadda TB, Sheikh J, Patil KN (2012a) QSAR and CoMFA studies of biphenyl analogs of the anti-tuberculosis drug (6S)-2-nitro-6-{[4-(trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo[2,1-b] [1,3]oxazine(PA-824). Med Chem Res 21:2624-2629. doi: 10.1007/s00044-011-9787-x
12. Masand VH, Mahajan DT, Patil KN, Chinchkhede KD, Jawarkar RD, Hadda TB, Alafeefy AA, Shibi IG (2012b) k-NN, quantum mechanical and field similarity based analysis of xanthone derivatives as α-glucosidase inhibitors. Med Chem Res 1-12. doi: 10.1007/s00044-012-9995-z
13. Masand VH, Mahajan DT, Jawarkar RD, Patil KN, Hadda TB, Thakur SD, Rastija V (2012c) CoMSIA and POM analyses of anti-malarial activity of synthetic prodiginines. Bioorg Med Chem Lett 22:4827-4835
14. Mota SGR, Barros TFM, Castilho S (2009) 2D QSAR studies on a series of bifonazole derivatives with antifungal activity. J Braz Chem Soc 20(3):451-459
15. Papireddy K, Smilkstein M, Kelly JX, Shweta, Salem SM, Alhamadsheh M, Haynes SW, Challis GL, Reynolds KA (2011) Anti-malarial activity of natural and synthetic prodiginines. J Med Chem 54:5296-5306
16. Pasha FA, Srivastava HK, Srivastava A, Singh PP (2007) QSTR study of small organic molecules against Tetrahymena pyriformis. QSAR Combi Sci 26(1):69-84
17. Pinto MMM, Sousa ME, Nascimento MSJ (2005) Xanthone derivatives: new insights in biological activities. Curr Med Chem 12:2517-2538
18. Poroikov VV, Filimonov DA, Borodina YV, Gloriozova TA, Sitnikov VB, Sadovnikov SV, Sosnov AV (2004) Quantitative relationships between structure and delayed neurotoxicity of chemicals studied by the self-consistent regression method using the PASS program. Pharm Chem J 38(4):188-190
19. Srivastava HK (2008) A comparative QSPR study of alkanes with the help of computational chemistry. Bull Korean Chem Soc 29(1):67-76
20. Srivastava HK, Pasha FA, Mishra SK, Singh PP (2009) Novel applications of atomic softness and QSAR study of testosterone derivatives. Med Chem Res 18(6):455-466
21. Wang B, Liu Y, Ke Z, Cui J, Chen W, Ma L (2008) Synthesis inhibitory activities and QSAR study of xanthone derivatives α-glucosidase inhibitors. Bioorg Med Chem 16:7185-7192
22. WHO report, 2010
23. Williamson NR, Fineran PC, Leeper FJ, Salmond GPC (2006) The biosynthesis and regulation of bacterial prodiginines. Nat Rev 4:887-899