Eksakta : Berkala Ilmiah Bidang MIPA
Vol. 23 No. 04 (2022): Eksakta: Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464)

Modeling the Relationship of Net Atomic Charge with the Activity of 5-Aminopyrazole Derivative Compounds as Antioxidants with AM1 Method

Nagmah Putri Dinda Toni (Department of Chemistry, Faculty of Mathematics and Natural Science (FMIPA), Universitas Negeri Padang, Padang, Indonesia)
Fajriah Azra (Department of Chemistry, Faculty of Mathematics and Natural Science (FMIPA), Universitas Negeri Padang, Padang, Indonesia)
Mirella Fonda Maahury (Department of Chemistry, Faculty of Mathematics and Natural Science (FMIPA), Universitas Pattimura, Ambon, Indonesia)

Article Info

Publish Date
30 Dec 2022

Abstract

This study was conducted to analyze the quantitative relationship between structure and net atomic charge modeling activity of 21 5-aminopyrazole derivatives as antioxidants. This study aims to determine the value of the net atomic charge and obtain the best HKSA equation. The method used in this study is the semi-empirical method of Austin Model 1 with geometry optimization. The selection of the best equation model is done by statistical analysis using the method of correlation analysis and multiple regression with Backward to the calculated descriptor data. From the results of the study, it was found that model 1 as the HKSA equation model was chosen with the equation Log IC50 = Log IC50 = 1.648+(0.914*qN1)-(3.662*qN2)-(1.99*qC3)+( 0.004*qC4)+(1.052* qC5 )+(1.226*qN6) where n = 6 ; R = 0.724 ; R2 = 0.524 ; SE = 0.1462 ; Sig = 0.068 ; PRESS = 0.2994. This study shows that atomic charge plays an important role in enhancing antioxidant activity.

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Journal Info
Eksakta : Berkala Ilmiah Bidang MIPA
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Abbrev

eksakta

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Universitas Negeri Padang

Subject

Agriculture, Biological Sciences & Forestry Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Energy Engineering Environmental Science Materials Science & Nanotechnology Mathematics Mechanical Engineering

Description

Eksakta : Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464) is an open access journal and peer-reviewed that publishes either original article or reviews. The journal is dedicated towards dissemination of knowledge related to the advancement in scientific research. The prestigious interdisciplinary ...