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Fajriah Azra
Universitas Negeri Padang
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Journal : Eksakta : Berkala Ilmiah Bidang MIPA

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Modeling the Relationship of Net Atomic Charge with the Activity of 5-Aminopyrazole Derivative Compounds as Antioxidants with AM1 Method Nagmah Putri Dinda Toni; Fajriah Azra; Mirella Fonda Maahury
EKSAKTA: Berkala Ilmiah Bidang MIPA Vol. 23 No. 04 (2022): Eksakta: Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464)
Publisher : Faculty of Mathematics and Natural Sciences (FMIPA), Universitas Negeri Padang, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24036/eksakta/vol23-iss04/334

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.
Co-Authors Ahmad Raisan R.P Ananda Putra Andromeda Andromeda Anisa Pradila Annisa Ade Putri Annisa Annisa Annisa Khairani Putri Asmiyunda Asmiyunda Aura, Selfi Monica Batri, Vani Mayfi Bayharti . Bayharti Bayharti Budhi Oktavia Budhi Oktavia Cici Nur Awida Della Rezkyta Amanda Dinda Purnama Kristy Edi Nasra Elfa Hayati Guspatni Guspatni Hardeli - Hardeli Hardeli Indang Dewata Intan Nadya Istiva Depiyahani Kristy, Dinda Purnama M. Iqbal S.G Mardani, Meri Aulia Meri Aulia Mardani Miftahul Khair Minda Azhar Minda Azhar Mirella Fonda Maahury Nadya UP Nagmah Putri Dinda Toni Nesha Putri Adi Norma Wahyunita Novi Arnita Devi Pera Meilita Qory Sidwa Jufri Rahadian Zainul Randa Sagita Riga Riga Riri Wahyuni Robiatul Adawiyah Sagita, Randa Selfi Monica Aura Septya Anggraini Shelvy WA Silvinia Humaira Silvira Rahmi Suryelita . Syamsi Aini Tessa Faradilla Umar Kalmar Nizar Vani Mayfi Batri Yeri Mardesi Yerimadesi . Zonalia Fitriza