Qsar Study Of 1,10-Phenanthroline Derivatives As The Antimalarial Compounds Using Electronic Descriptors Based On Semiempirical Am1 Calculation = Kajian QSAR Senyawa Antimalaria Turunan 1,10-Fenantrolin Menggunakan...
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...
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| Format: | Article NonPeerReviewed |
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[Yogyakarta] : Universitas Gadjah Mada
2002
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| Online Access: | https://repository.ugm.ac.id/17811/ http://i-lib.ugm.ac.id/jurnal/download.php?dataId=579 |
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| Summary: | 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 In(1/1050) where /C50 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 qAli � 8,5589 qCio � 14,7565 qC7 + 5,0457 qCii
The equation is significant at 95% level with statistical parameters : n = 13 |
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