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

https://doi.org/10.22146/ijc.21919

Mustofa Mustofa(1*), Iqmal Tahir(2), Jumina Jumina(3)

(1) Laboratorium Farmakologi & Toksikologi/Pusat Kedokteran Tropis, Fakultas Kedokteran UGM
(2) Pusat Kimia Komputasi Indonesia Austria Jurusan Kimia Fakultas MIPA UGM Jogjakarta
(3) Pusat Kimia Komputasi Indonesia Austria Jurusan Kimia Fakultas MIPA UGM Jogjakarta
(*) Corresponding Author

Abstract


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 qC11

The 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.


Keywords


antimalarial drug; 1,10-phenanthroline; QSAR; antiplasmodial activity

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DOI: https://doi.org/10.22146/ijc.21919

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