Siti Imroatul Maslikah, Fatchiyah, Muhammad Hermawan Widyananda, Muhaimin Rifaì, Warsito, Muhammad Sasmito Djati
Context: Red betel (Piper crocatum Ruiz & Pav) has several fingerprint compounds with antibacterial, antifungal, anti-inflammatory, antiseptic, and antioxidant activities. Aims: To evaluate the potential of P. crocatum active compound as an anti-inflammatory agent through in silico studies. Methods: The selected active compounds of P. crocatum, including kaempferritin, piperbetol, sesamin, piperine, and piperbetol were used in this study. The bioactive compounds of P. crocatum were analyzed for drug-likeness screening using the SwissADME and then analyzed using Lipinski's rule to identify medicinal properties. The bioactive compounds of P. crocatum also predicted their toxicity using the web server https://tox-new.charite.de/protox_II/. The selected ligands and NF-κB proteins were then docked using Pyrx 0.8 software and visualized by Discovery Studio. Molecular dynamics simulation was used to obtain RMSF values using YASARA software. Results: Kaempferitrin, piperbetol, β-amyrin, and sesamin were predicted to be inactive in hepatotoxicity, carcinogenicity, mutagenicity, and cytotoxicity. Meanwhile, piperine was predicted to be active in hepatotoxicity and carcinogenicity and inactive in mutagenicity and cytotoxicity. Sesamin has a similar structure to the synthetic drug panobinostat. Sesamin has a binding affinity of -6.9 kcal/mol. While panobinostat has a binding affinity of -5.5 kcal/mol. The RMSD value showed that the compound-complex of NF-κB-sesamin was more stable than the compound-complex of NF-κB- drug (panobinostat). Conclusions: Sesamin from P. crocatum could be considered as an anti-inflammatory agent by inhibiting NF-κB based the in silico study. © 2025 Journal of Pharmacy & Pharmacognosy Research.
Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, East Java, Malang, 65145, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences, State University of Malang, East Java, Malang, 65145, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Brawijaya University, East Java, Malang, 65145, Indonesia; Dewan Jamu Indonesia East Java Region, East Java, Malang, 65145, Indonesia
