QSAR STUDY OF 1,10-PHENANTHROLINE DERIVATIVES AS THE ANTIMALARIAL COMPOUNDS USING ELECTRONIC DESCRIPTORS BASED ON SEMIEMPIRICAL AM1 CALCULATION

Mustofa Mustofa (Laboratorium Farmakologi & Toksikologi/Pusat Kedokteran Tropis, Fakultas Kedokteran UGM)
Iqmal Tahir (Pusat Kimia Komputasi Indonesia Austria Jurusan Kimia Fakultas MIPA UGM Jogjakarta)
Jumina Jumina (Pusat Kimia Komputasi Indonesia Austria Jurusan Kimia Fakultas MIPA UGM Jogjakarta)

Indonesian Journal of Chemistry
Vol 2, No 2 (2002)

Quantitative Structure-Activity Relationship (QSAR) analysis of 1,10-phenantroline analogs as antimalarial drug has been conducted using atomic net charges (q) as predictors of their activity. Data of predictors are obtained from computational chemistry method using semi-empirical molecular orbital AM1 calculation. Antimalarial activities are taken as the activity of the drugs against plasmodium falciparum (FcM29-Cameroun) strain and are presented as the value of ln(1/IC50) where IC50 is an effective concentration inhibiting 50 % of the parasite growth.  The results show that there is correlation between antiplasmodial activity and electronic structure as represented by a linear function of activity versus atomic net charges of N1, C7, C10, C14 atoms on the 1,10-phenanthroline skeleton and is expressed by :log IC50 = -3,4398 - 14,9050 qN1 - 8,5589 qC10 - 14,7565 qC7 + 5,0457 qC11The equation is significant at 95% level with statistical parameters : n = 13; r = 0,96275; r2 = 0,92689; SE = 0,61578 and F (4,8) = 25,3556.