Qsar Study Of Pyrazole-Urea Hybrid Compounds As Antimalarial Agent Via Prolyl-trna Synthetase Inhibition

Sumartha, I Gede Ari and Yuniarta, Tegar Achsendo and Kesuma, Dini (2022) Qsar Study Of Pyrazole-Urea Hybrid Compounds As Antimalarial Agent Via Prolyl-trna Synthetase Inhibition. Rasayan Journal of Chemistry (RJC), 15 (2). pp. 1450-1460. ISSN 0976-0083

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Aminoacyl-tRNA synthetase is one of the emerging potential targets for various tropical diseases such as malaria. One of which, prolyl-tRNA synthetase, has known to possess diverse binding modes such as dual inhibitor with febrifugine and the recently elucidated allosteric site. A recent study showed that pyrazole-urea hybrid analogues are a potential selective inhibitor agent against this enzyme. Here, we have created a quantitative structure-activity relationship (QSAR) model using multiple linear regression (MLR) and a partial least square (PLS) regression approach. Due to the limited amount of available data, the double cross-validation (DCV) method was employed to overcome a bias which resulted due to some data points being held out for validation. Several optimizations were performed to obtain the best result, namely different data splitting strategies (random and rational) and different correlation threshold values (0.8 and 0.9). Finally, the two best equations obtained from MLR and PLS approaches were evaluated by checking their applicability domain. It is found that the MLR output model yielded the best result, which indicated the significance of Geary autocorrelation and CATS-2D-based descriptors in representing the correlation between pyrazole-urea hybrid analogues and their enzymatic activity.

Item Type: Article
Uncontrolled Keywords: Malaria, Aminoacyl-tRNA synthetase, QSAR, Allosteric, Pyrazole-urea
Subjects: R Medicine > RS Pharmacy and materia medica
Divisions: Faculty of Pharmacy > Department of Pharmacy
Depositing User: I GEDE ARI SUMARTHA
Date Deposited: 20 Jun 2022 02:18
Last Modified: 29 Jun 2022 07:34
URI: http://repository.ubaya.ac.id/id/eprint/41986

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