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QUANTITAVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS (QSAR) OF ANTIMALARIAL 1,10-PHENANTHROLINE DERIVATIVES COMPOUNDS

Main Authors: Hadanu, Ruslin; Department of Chemistry, FKIP, Pattimura University, Poka, Ambon- Indonesia,, Mastjeh, Sabirin; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Gadjah Mada University, Sekip Utara, Yogyakarta-Indonesia 55281, Mustofa, Mustofa; Department of Pharmacology and Toxicology, Faculty of Medicine, Gadjah Mada University, Sekip Utara, Yogyakarta-Indonesia 55281, Sholikhah, Eti Nurwening; Department of Pharmacology and Toxicology, Faculty of Medicine, Gadjah Mada University, Sekip Utara, Yogyakarta-Indonesia 55281, Wijayanti, Mahardika Agus; Department of Parasitology, Faculty of Medicine, Gadjah Mada University, Sekip Utara, Yogyakarta-Indonesia 55281, Tahir, Iqmal; Austrian-Indonesian Centre for Computational Chemistry, Faculty of Mathematics and Natural Sciences Gadjah Mada University, Sekip Utara, Yogyakarta, Indonesia 55281
Format: Article info application/pdf eJournal
Bahasa: eng
Terbitan: Universitas Gadjah Mada , 2010
Online Access: http://pdm-mipa.ugm.ac.id/ojs/index.php/ijc/article/view/278
http://pdm-mipa.ugm.ac.id/ojs/index.php/ijc/article/view/278/319
Daftar Isi:
  • Quantitative Electronic Structure-Activity Relationship (QSAR) analysis of a series of 1,10-phenanthroline derivatives as antiplasmodial compounds have been conducted using atomic net charges (q), dipole moment (μ) ELUMO, EHOMO, polarizability (α) and log P as the descriptors. The descriptors were obtained from computational chemistry method using semi-empirical PM3. Antiplasmodial activities were taken as the activity of the drugs against chloroquine-resistant Plasmodium falciparum FCR3 strain and are presented as the value of ln (1/IC50) where IC50 is an effective concentration inhibiting 50% of the parasite growth. The best model of QSAR model was determine by multiple linear regression method and giving equation of QSAR: ln 1/IC50 = 3.732 + (5.098) qC5 + (7.051) qC7 + (36.696) qC9 + (41.467) qC11 -(135.497) qC12 + (0.332) μ - (0.170) α + (0.757) log P. The equation was significant on the 95% level with statistical parameters: n=16; r=0.987; r2= 0.975; SE=0.317; Fcalc/Ftable = 15.337 and gave the PRESS=0.707. Its means that there were only a relatively few deviations between the experimental and theoretical data of antimalarial activity. Keywords: QSAR, antimalarial, semi-empirical method, 1,10-phenanthroline.

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