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Toward Novel Antioxidant Drugs: Quantitative Structure-Activity Relationship Study of Eugenol Derivatives

Walisongo Journal of Chemistry

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Field Value
 
Title Toward Novel Antioxidant Drugs: Quantitative Structure-Activity Relationship Study of Eugenol Derivatives
 
Creator Widiakongko, Priyagung Dhemi
Triatmaja, Karisma
 
Subject Chemistry, Organic Chemistry, Computational Chemistry
QSAR analysis; Eugenol Derivatives; Antioxidant Activity; Novel Antioxidant drugs
Computational Chemistry
 
Description The study of the Quantitative Structure-Activity Relationship (QSAR) of eugenol compound and its derivatives towards antioxidant activities was conducted using electronic and molecular descriptors. These descriptors were generated from semi-empirical chemical computation with PM3 level of theory. The QSAR model in this research could be used to predict novel antioxidant compounds which are more potent. The activity of the compound determined based on the IC50 value (Inhibition Concentration 50%) was linked with the descriptor results that had been calculated in a QSAR equation. The data showed that the descriptors that had a significant effect were a net charge of C-6, C-7, O-12, and HOMO energy and hydration energy. The best QSAR equations obtained with these descriptors and their parameters are shown as follows.log1/IC50 = - 3,3026 (± 0,4066) qC6 - 4,7450 (± 0,7224) qC7 + 3,2746 (± 0,6752) qO12 + 0,6326 (± 0,0645) HOMO - 0,0086 (± 0,0011) hydration energy + 4,8053 (± 0,6336)(n = 8 ; R = 1,000 ; s = 0,004 ; F = 3655,537 ; p = 0,0003 ; Q2 = 0,988 ; SPress = 0,039 ; SDEP = 0,021)
 
Publisher Department of Chemistry Faculty of Science and Technology Walisongo
 
Contributor Austrian Indonesian Center for Computational Chemistry UGM, Chemistry Study Program UIN Sunan Kalijaga
 
Date 2021-12-15
 
Type info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Peer-reviewed Article
Quantitave Structure-Activity Relationship, QSAR
 
Format application/pdf
 
Identifier https://journal.walisongo.ac.id/index.php/wjc/article/view/9228
10.21580/wjc.v4i2.9228
 
Source Walisongo Journal of Chemistry; Vol 4, No 2 (2021): Walisongo Journal of Chemistry; 147-154
2621-5985
2549-385X
 
Language eng
 
Relation https://journal.walisongo.ac.id/index.php/wjc/article/view/9228/3697
 
Rights Copyright (c) 2021 Walisongo Journal of Chemistry
http://creativecommons.org/licenses/by-nc-sa/4.0