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All Journal Indonesian Journal of Chemical Studies (Indones. J. Chem. Stud.)
Wiratama, Minandre
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Chemistry

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In Silico Study: Molecular Docking and Toxicity Prediction of Pyrazoline Derivatives with Potential as Anti-Inflammatory Wiratama, Minandre; Rahmi, Azimatur; Huda, Muhammad Badrul; Hasibuan, Anggi Khairina Hanum
Indonesian Journal of Chemical Studies Vol. 4 No. 2 (2025): Indones. J. Chem. Stud. December 2025
Publisher : Indonesian Scholar Society

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55749/ijcs.v4i2.73

Abstract

Research on heterocyclic compounds suggested that pharmacologically active agents featuring pyrazoline played a crucial role in medicinal chemistry. When fused with other heterocycles, pyrazoline, as a quiescent heterocyclic moiety, resulted in the enhancement of biological properties. Therefore, synthesizing these compounds had attracted the attention of researchers focused on designing novel drugs. The addition of substituents to the N-pyrazoline atom and modifications to the benzene ring of pyrazoline compounds were essential for the identification of pyrazoline derivatives exhibiting enhanced biological activity. Extensive research had shown that pyrazoline compounds had significant biological effects, including anti-inflammatory effects. Inflammation was the body's reaction to infection or injury and marked by symptoms such as redness, heat, swelling, and pain. This research involved a computational analysis of pyrazoline compounds utilizing molecular docking with AutoDock Tools and AutoDock Vina software on four pyrazoline derivative compounds (pyrazolines 1-4). Simultaneously, their toxicity was assessed through online pkCSM to evaluate their potential as anti-inflammatory drug candidates. The interaction between the active site of cyclooxygenase-2 (COX-2) receptor (PDB: 4PH9) and pyrazoline derivatives showed that pyrazoline 2 (1-benzoyl-(3-(4-chlorophenyl)-5-(3,4-dimethoxy)-4,5-dihydro-2-pyrazoline) exhibited the highest binding affinity of -8.0 kcal/mol compared to pyrazoline derivatives 1, 3, 4 and ibuprofen as native ligands also in the molecular docking test with values ​​of -7.1; -7.7; -7.6; and -7.1 kcal/mol, respectively. Toxicity evaluation for pyrazoline 2 also suggested that this compound was non-toxic, non-hepatotoxic, and did not induce skin sensitization, with an Oral Rat Acute Toxicity (LOAEL) score of 1.417 log (mg/kg_bw/day).
Comparative Analysis of the Performance of Magnesium-Teflon-Viton (MTV) and Aluminum-Teflon-Viton (ATV) Flares Widyatama, Satria Aqila; Pratita, Elda; Gunaryo, Gunaryo; Wiratama, Minandre; Maharani, Anggaria
Indonesian Journal of Chemical Studies Vol. 4 No. 2 (2025): Indones. J. Chem. Stud. December 2025
Publisher : Indonesian Scholar Society

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55749/ijcs.v4i2.95

Abstract

The development of effective pyrotechnic flare compositions is critical for advancing indigenous defense capabilities. This study presents a comparative analysis of two formulations, Magnesium-Teflon-Viton (MTV) and Aluminum-Teflon-Viton (ATV) to evaluate their suitability for application in decoy systems within Indonesia’s defense sector. Key performance factors, including luminosity, combustion temperature, burn rate, and spectral color distribution, were assessed through controlled laboratory experiments. The MTV composition demonstrated superior luminous intensity, reaching up to 3572.5 lux, alongside broader spectral color output, indicating enhanced visibility and potential effectiveness in visual signaling applications. Conversely, the ATV composition exhibited higher average burn rates, peaking at 5.55 g/s, which suggests greater combustion efficiency and faster energy release, advantageous for time-sensitive deployments. Both systems maintained comparable combustion temperatures, with variations attributed to compositional differences in fuel-metal interactions and binder behavior. This study emphasizes the trade-offs between brightness and combustion kinetics inherent in flare formulations and provides valuable insights for optimizing material selection according to mission-specific applications. The results obtained in this study are expected to contribute to the creation of independence in defense material development by utilizing locally available resources and promoting domestic innovation in pyrotechnic technology.
Co-Authors Anggaria Maharani ANGGI KHAIRINA HANUM HASIBUAN Azimatur Rahmi Gunaryo, Gunaryo Huda, Muhammad Badrul Pratita, Elda Widyatama, Satria Aqila