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All Journal Walisongo Journal of Chemistry Jambura Journal of Chemistry Indonesian Journal of Chemical Science
Bakti, Andi Budi
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Chemistry Physics

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Bibliometric Analysis of Chemistry Publication Trends on Scopus in The Era of Big Data Bakti, Andi Budi
Indonesian Journal of Chemical Science Vol. 13 No. 3 (2024): Indonesian Journal of Chemical Science
Publisher : Prodi Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/ijcs.v13i3.14025

Abstract

In the 21st century, chemistry has seen a major shift in data management practices. Analyzing research trends is crucial for maintaining relevance and innovation. This study aims to: (1) identify the contributions of researchers and institutions and assess their impact; (2) map the network of interactions among publications, references, topics, researchers, and institutions; and (3) predict future directions and recommend research opportunities in chemistry. This study employs bibliometric analysis and science mapping techniques with VOSviewer. The study finds that: (1) J. M. Cole and the United States are the leading contributors; (2) big data research in chemistry is not yet deeply and continuously explored, with researchers often working in small groups and focusing on topics such as "machine learning," "chemometrics," "cheminformatics," and "deep learning"; and (3) "data mining" is underexplored, presenting new research opportunities and directions for chemistry in the era of big data.
Computational Study of The Effect of Structure on Antioxidant Activity and Drug Score of Coumarin Derivatives Bakti, Andi Budi; Martoprawiro, Muhamad Abdulkadir
Walisongo Journal of Chemistry Vol. 7 No. 2 (2024): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21580/wjc.v7i2.23327

Abstract

The presence of reactive oxygen species in the body must be maintained at low concentrations, as an excess can lead to oxidative stress. Coumarin, a secondary metabolite found in plants, exhibits potential as an antioxidant agent. However, the development of synthetic antioxidants based on coumarin remains limited. Computational studies enable the manipulation of coumarin structures to predict antioxidant activity. Correspondingly, this research aimed to investigate the effect of the type, number, and position of substituents on the antioxidant activity and drug score of coumarin derivatives utilizing computational methods, specifically ORCA and OSIRIS Property Explorer software. The results revealed that electron-donating substituents (e.g., OCH₃) could enhance antioxidant activity, while electron-withdrawing substituents (e.g., CHO) tended to reduce it. Substitution on the benzene ring of coumarin exerted a more significant effect on antioxidant activity compared to substitution on the pyrone ring. Compounds such as Umbelliferone, Scoparone, and 3-Bromoscoparone exhibited potential as new antioxidants due to their structural similarity to ascorbic acid or TBHQ. However, further studies are necessary to confirm their development as safe and effective antioxidants free from side effects.
Computational Study of The Effect of Structure on Antioxidant Activity and Drug Score of Coumarin Derivatives Bakti, Andi Budi; Martoprawiro, Muhamad Abdulkadir
Walisongo Journal of Chemistry Vol. 7 No. 2 (2024): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology UIN Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21580/wjc.v7i2.23327

Abstract

The presence of reactive oxygen species in the body must be maintained at low concentrations, as an excess can lead to oxidative stress. Coumarin, a secondary metabolite found in plants, exhibits potential as an antioxidant agent. However, the development of synthetic antioxidants based on coumarin remains limited. Computational studies enable the manipulation of coumarin structures to predict antioxidant activity. Correspondingly, this research aimed to investigate the effect of the type, number, and position of substituents on the antioxidant activity and drug score of coumarin derivatives utilizing computational methods, specifically ORCA and OSIRIS Property Explorer software. The results revealed that electron-donating substituents (e.g., OCH₃) could enhance antioxidant activity, while electron-withdrawing substituents (e.g., CHO) tended to reduce it. Substitution on the benzene ring of coumarin exerted a more significant effect on antioxidant activity compared to substitution on the pyrone ring. Compounds such as Umbelliferone, Scoparone, and 3-Bromoscoparone exhibited potential as new antioxidants due to their structural similarity to ascorbic acid or TBHQ. However, further studies are necessary to confirm their development as safe and effective antioxidants free from side effects.
Computational Study of the Influence of Structure on Antioxidant Activity and Drug Score of Coumarin Derivatives Bakti, Andi Budi; Martoprawiro, Muhamad Abdulkadir
Jambura Journal of Chemistry Vol 7, No 2 (2025): August
Publisher : Universitas Negeri Gorontalo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.37905/jambchem.v7i2.27350

Abstract

The presence of reactive oxygen species (ROS) in the body must be maintained at low concentrations, excessive ROS and an inability to neutralize them can lead to oxidative stress. Coumarin, a secondary metabolite in plants, is used in pharmacology as an antioxidant agent. This study aims to identify the effects of the type, number, and position of substituents on coumarin derivatives's antioxidant activity and drug score using DFT methods. Computational tools, including ORCA software and OSIRIS Property Explorer, were employed. The results indicate that the number and position of electron-donating substituents, such as OCH3, enhance antioxidant activity, while electron-withdrawing substituents, like CHO, decrease it. Additionally, the presence of conjugated double bonds in the pyrone ring causes electron delocalization, complicating electron transfer. The compound 6,7-dimethoxyhydrocoumarin (hydroscoparone) shows potential as a new antioxidant due to its energy gap similar to commercial antioxidants like ascorbic acid and TBHQ, and a drug score of 0.5 with very low toxicity risk. However, further research is needed to confirm that this compound can be used as an effective antioxidant without side effects.
Co-Authors Muhamad Abdulkadir Martoprawiro