Quantitative structure-activity relationship (qsar) study of newly synthesized carbonyl thiourea derivatives on acanthamoeba sp.
This research aims to build a mathematical quantitative structure-activity relationship (QSAR) model, which could relate the relationship between newly-synthesized carbonyl thiourea derivatives with their anti-amoebic activities. Therefore, in this study, inhibition concentration of 50% cells popu...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Faculty of Science and Technology, Universiti Kebangsaan Malaysia
2022
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| Subjects: | |
| Online Access: | http://irep.iium.edu.my/98532/7/98532_Quantitative%20structure-activity%20relationship.pdf http://irep.iium.edu.my/98532/ https://mjas.analis.com.my/mjas/v26_n3/pdf/Akma_26_3_3.pdf |
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| Summary: | This research aims to build a mathematical quantitative structure-activity relationship (QSAR) model, which could relate the
relationship between newly-synthesized carbonyl thiourea derivatives with their anti-amoebic activities. Therefore, in this study,
inhibition concentration of 50% cells population (IC50) was evaluated for 44 carbonyl thiourea derivatives on pathogenic
Acanthamoeba sp. (Hospital Kuala Lumpur isolate). QSAR analysis was conducted using the obtained IC50 data with additional
4 thiourea compounds of the same group from our previous work by applying three linear regression techniques namely
stepwise-MLR, GA-MLR, and GA-PLS. Results showed that these thiourea derivatives are positively active against the tested
Acanthamoeba sp. with IC50 values ranging from 2.56 to 7.81 μg/mL. From the evaluation of the obtained models, the GAPLS
technique is found to be the best model due to its best predictive ability. The final equation of GA-PLS model gave
good statistical output with values of r2 = 0.827, r2
cv = 0.682 RMSEC=0.047, RMSECV=0.064, and r2
test =0.790 and
RMSEP=0.051. Y-randomization test has confirmed that the model did not occur from the chance of correlation with r2 = 0.015-
0.372. Small residual with values less than 0.25 from the prediction in the test set proves the robustness of the model. The
information generated from this study will provide an insight into designing a new lead compound from carbonyl thiourea
containing highly potential anti-amoebic properties. |
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