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All Journal Pharmacy Reports Scientific Nexus
Refsya Azanti Putri
Department of Pharmacy, Faculty of Science, Institut Teknologi Sumatera, South Lampung 35365, Indonesia
Astronomy Biochemistry, Genetics & Molecular Biology Chemistry Earth & Planetary Sciences Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology

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Analgetic effectiveness of fenugreek seed extract (Trigonella foenum-graecum L.) in acetic acid-induced male ddY strain mice Riska Okta Via; Dewi Damayanti Abdul Karim; Andreanus Andaja Soemardji; Refsya Azanti Putri
Scientific Nexus Vol. 1 No. 1 (2025): Scientific Nexus
Publisher : Fakultas Sains Institut Teknologi Sumatera

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35472/scinexus.2254

Abstract

Pain represents a significant health challenge, with current nonsteroidal anti-inflammatory drugs (NSAIDs) carrying hepatotoxicity risks that necessitate safer alternatives. This study evaluated the analgesic activity of fenugreek (Trigonella foenum-graecum L.) seed extract using the acetic acid-induced writhing test in male ddY strain mice. Twenty-five mice were randomly allocated into five groups (n=5): negative control (1% Na-CMC), positive control (diclofenac sodium 50 mg/kg), and three fenugreek extract groups (200, 400, and 600 mg/kg). Pain was induced by intraperitoneal injection of 1% acetic acid, and writhing episodes were counted for 180 minutes. Data were analyzed using one-way ANOVA with Tukey's post-hoc test. All fenugreek doses significantly reduced writhing compared to negative control (p < 0.05). The extract demonstrated dose-dependent analgesic activity, with protection rates of 30.8%, 35.9%, and 41.0% for 200, 400, and 600 mg/kg doses, respectively. The highest dose (600 mg/kg) achieved 71% of diclofenac's analgesic efficacy (46.2% protection). Phytochemical screening confirmed the presence of alkaloids, flavonoids, saponins, steroids, tannins, and polyphenols. These findings suggest fenugreek seed extract possesses significant analgesic properties and represents a promising natural alternative for pain management.
In silico screening of cucurbitacin variants identifies 11-deoxycucurbitacin I as a candidate ligand for the NACHT domain of NLRP3 Sarmoko; Ahmad Zammi Autadan Hakim; Nisa Yulianti Suprahman; Refsya Azanti Putri; Muhammad Yogi Saputra; Tantri Liris Nareswari; Manami Toriyama
Pharmacy Reports Vol. 6 No. 2 (2026): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.125

Abstract

Chronic inflammation contributes to a wide range of diseases, driving the need for novel anti-inflammatory agents with minimal side effects. The NACHT domain of NLRP3 mediates ATP-dependent inflammasome assembly and represents a validated target for anti-inflammatory therapy. This study aimed to predict and compare the binding interactions of twenty-two cucurbitacin variants against the NACHT domain using molecular docking, following geometry optimization with Density Functional Theory (B3LYP/6-31G(d)). Docking validation reproduced the native ligand pose with an RMSD of 0.87 angstrom. Among all variants tested, 11-deoxycucurbitacin I showed the most favorable predicted binding energy (-7.38 kcal/mol), sharing several interacting residues with the native ligand RM5, including Ala227, Ala228, Pro352, Ile411, Phe575, and Met661, although its predicted affinity remained weaker than that of RM5 (-10.35 kcal/mol). These shared contacts suggest that 11-deoxycucurbitacin I may engage a similar region of the NACHT inhibitor-binding pocket as RM5. In conclusion, 11-deoxycucurbitacin I is identified as the most favorable predicted binder among the cucurbitacin variants tested toward the NACHT domain, representing a candidate warranting further experimental validation.
Exploring antioxidant potential of thiazole derivatives through functional group engineering: a molecular docking and molecular dynamics approach Haura Habiba; Hendrik Manullang; Putri Sekar Kristiany; Zahra Wahdini; Yuni Marhayuni; Citra Deliana Dewi Sundari; Atthar Luqman Ivansyah; Endang Rahmat; Refsya Azanti Putri; Sarmoko; Muhammad Yogi Saputra
Pharmacy Reports Vol. 6 No. 2 (2026): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.150

Abstract

Thiazole derivatives are promising antioxidant candidates due to their tunable structures and diverse biological activities. This study investigated the effect of functional group engineering on the antioxidant potential of thiazole derivatives using molecular docking and 100 ns molecular dynamics simulations against the antioxidant-related target protein 1U7F. Five substituents, namely amide, hydroxyl, catechol, imidazole, and thiol groups, were introduced into the thiazole scaffold. Docking results showed that the amide-substituted derivative exhibited the strongest binding affinity, with a binding energy of −186.364 kJ/mol, followed by catechol, hydroxyl, imidazole, and thiol derivatives. Interaction analysis indicated that amide and hydroxyl-containing ligands formed more extensive hydrogen-bonding interactions with key active-site residues, contributing to stronger protein–ligand stabilization. Molecular dynamics analyses based on RMSD, RMSF, radius of gyration, solvent-accessible surface area, and hydrogen bonding confirmed that all complexes remained structurally stable throughout the simulation. The thiol-substituted derivative showed the highest dynamic structural stability, whereas MM-PBSA analysis revealed that the amide-substituted derivative had the most favorable binding free energy. Overall, these findings demonstrate that functional group modification significantly influences the binding affinity and dynamic stability of thiazole derivatives. The amide group is the most promising substituent for enhancing antioxidant potential through stronger protein binding, while the thiol group contributes to superior structural stability during simulation.
Co-Authors Ahmad Zammi Autadan Hakim Atthar Luqman Ivansyah Citra Deliana Dewi Sundari Dewi Damayanti Abdul Karim ENDANG RAHMAT Haura Habiba Hendrik Manullang Manami Toriyama Muhammad Yogi Saputra Muhammad Yogi Saputra Nisa Yulianti Suprahman Putri Sekar Kristiany Riska Okta Via Sarmoko Soemardji, Andreanus Andaja Tantri Liris Nareswari Yuni Marhayuni Zahra Wahdini