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QSAR, ADMET, and Molecular Docking of Pyrazole Carboxamide Derivatives as Potential Antifungals Against the Fungus Rhizoctonia solani Aziz, Hafiz Aji; Sari, Adani Ghina Puspita; Al-Ghani, Ranggaweny; Novianti, Tria Nurwina
Jurnal Kartika Kimia Vol 7 No 1 (2024): Jurnal Kartika Kimia
Publisher : Department of Chemistry, Faculty of Sciences and Informatics, University of Jenderal Achmad Yani

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26874/jkk.v7i1.234

Abstract

Sheath blight is generally caused by the fungus R. solani. The emergence of this fungus causes losses for farmers due to reduction of grain crops (cerelia) production such as rice. Thus, the use of antifungal compounds containing succinate dehydrogenase inhibitors is an effort to control sheath blight of the fungus R. solani. This research examines a new pyrazole carboxamide derivative designed as a succinate dehydrogenase inhibitor. Antifungal activity value prediction was determined using the Quantitative Structure-Activity Relationship (QSAR) equation and visualization of the interaction of pyrazole carboxamide derivatives with succinate dehydrogenase inhibitors was determined using molecular docking. A total of 29 pyrazole carboxamide derivatives and activities (EC50) were used in this study for QSAR modelling and molecular docking. The structure was optimized using the DFT/B3LYP/LanL2DZ method as an electronic descriptor calculation and QSAR modelling using the Multiple Linear Regression (MLR) method. The MLR test shows a valid QSAR equation model with good modelling accuracy and produces an equation logEC50 = 2.3936( 0.9447)[C13] + 9.1367 ( 3.0682)[C10] + 2.2473( 0.6055)[HOMO] - 48.1289( 14.1289)[C4] + 1.3937( 0.9465)[C14] + 28.3750( 6.6731) with R2tr = 0.8911; Q2 = 0.793; F = 28.079; R2val = 0.9908; and RMSE = 0.3450. ADMET analysis using ADMETlab indicated that the new pyrazole carboxamide derivative complies with Lipinski's rules, is moderately carcinogenic, and includes inhibiting the activity of hERG blockers. The new pyrazole carboxamide derivatives that have potential as succinate dehydrogenase inhibitors were determined based on the interaction of the docking results, namely compound A1, A5, and A7 -4.9, -5.1, and -5.3 kcal/mol, respectively.
Bibliometric Analysis of BiFeO3 Nanoparticle Research Development Using VOSviewer Application Al-Ghani, Ranggaweny
Jurnal Nusantara Mengabdi Vol. 4 No. 2 (2025): Februari
Publisher : Penerbit Goodwood

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35912/jnm.v4i2.5617

Abstract

Purpose: This research aimed to conduct analysis in the research of BiFeO3 nanoparticles through bibliometric analysis techniques with computational mapping used VOSviewer application. Methodology/approach: By using the publish or perish reference management tool and the Google Scholar database's collection of research article data to obtain research data article. The search was focused on the article's title and abstract with "BiFeO3 nanoparticles" was used as the search term, and literature review method was used according to related topics. This study's research era covers the most recent 10 years (2012 to 2022) from publications in both national and international journals that Google Scholar has indexed. Results/findings: From the search result, there were 996 journal articles related to keywords. The range of journal articles searched from the Google Scholar database is the last decade (from 2012 to 2022). Conclusions: Bibliometric analysis using VOSviewer shows that research on BiFeO3 nanoparticles (2012–2022) formed 8 clusters with 996 articles. After rising until 2018, publication trends declined, indicating significant opportunities for further development and broader research connections. Limitations: This limitations of this research was focused on the development trend of BiFeO3 nanoparticle research in the last decade shows a slight fluctuation but still an uptrend from time to time. Contribution: This research is expected to provide information on research development trends during the last decade for researchers who want to conduct research, especially related to the topic of BiFeO3 nanoparticle.