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All Journal Journal of Tropical Life Science : International Journal of Theoretical, Experimental, and Applied Life Sciences PengabdianMu: Jurnal Ilmiah Pengabdian kepada Masyarakat CAHAYA AKTIVA Jurnal Akuntansi, Manajemen dan Ilmu Ekonomi (JASMIEN) Generics: Journal of Research in Pharmacy Bukhori: Kajian Ekonomi dan Keuangan Islam Jurnal Pengabdian Masyarakat Bangsa Indonesian Economic Review Generics : Journal of Research in Pharmacy Medical Sains : Jurnal Ilmiah Kefarmasian
Kharisma Novita Sari
Faculty Of Economics And Islamic Business, UIN Sayyid Ali Rahmatullah Tulungagung, Tulungagung
Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Decision Sciences, Operations Research & Management Economics, Econometrics & Finance Education Energy Environmental Science Health Professions Industrial & Manufacturing Engineering Law, Crime, Criminology & Criminal Justice Mathematics Medicine & Pharmacology Nursing Physics Public Health Social Sciences

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Integrated In Silico Approach Discovery of β-Caryophyllene from Piper crocatum Ruiz & Pav. as an Antidiabetic Candidate: β-Caryophyllene from Piper crocatum Ruiz & Pav. as an Antidiabetic Candidate Febyaningrum, Vitasigi Dwi; Putri Kharisma Novita Sari; Hadi , Saptono
Journal of Tropical Life Science Vol. 15 No. 3
Publisher : Journal of Tropical Life Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.11594/jtls.15.03.05

Abstract

Type 2 diabetes mellitus (T2DM) remains a significant global health challenge, responsible for more than 90% of all diagnosed diabetes cases worldwide. The progression of T2DM is primarily driven by insulin resistance and progressive pancreatic β-cell dysfunction, both of which contribute to various metabolic complications. Metformin is widely used as a first-line antidiabetic drug. However, its long-term use is associated with gastrointestinal disturbances, lactic acidosis, and vitamin B12 deficiency. These limitations highlight the need for safer and more effective therapeutic alternatives. β-caryophyllene, a sesquiterpene compound derived from the stem extract of Piper crocatum Ruiz & Pav., has demonstrated antioxidant, anti-inflammatory, and antilipidemic properties that may support its potential as an antidiabetic agent. This study evaluated the pharmacological potential of β-caryophyllene as an antidiabetic agent through an in silico approach. The analysis included drug-likeness assessment via Lipinski’s Rule of Five, ADMET profiles, network pharmacology, such as KEGG pathway and GO, inhibitory activity prediction using SVM regression in DataWarrior, and molecular docking through AutoDockTools and BIOVIA Discovery Studio, with metformin used as a reference standard. β-caryophyllene fully complies with Lipinski’s Rule of Five, indicating good drug-likeness and potential for oral bioavailability. The IC50 prediction results indicated that β-caryophyllene exhibited stronger inhibitory potential than metformin against several key T2DM-related proteins, including IL6, HSP90AA1, NOS3, TLR4, KRAS, and NFKB1. Consistently, molecular docking analysis demonstrated that β-caryophyllene also had stronger interactions with these targets, exhibiting higher binding affinities compared to metformin. These proteins are implicated in insulin resistance, inflammation, and vascular dysfunction. Additionally, pharmacokinetic data demonstrated high intestinal absorption (94.8%), extensive distribution (VDss ≈ 4.49 L/kg), minimal CYP450 inhibition, and limited toxicity risks. Collectively, β-caryophyllene exhibits good pharmacological properties and multitarget activity, supporting its candidacy for further in vitro and in vivo studies as a potential therapeutic agent for T2DM.
In Silico Drug Discovery Identifies Stigmasterol from Red Betel (Piper crocatum Ruiz & Pav) Stem as a Potential Antidiabetic Agent Sari, Putri Kharisma Novita; Febyaningrum, Vitasigi Dwi
Journal of Tropical Life Science Vol. 16 No. 2 (2026)
Publisher : Journal of Tropical Life Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.11594/jtls.16.02.02

Abstract

Type 2 diabetes (T2DM) is a metabolic disorder caused by insufficient insulin secretion and the inability of tissues to respond to insulin. Therapy can include the use of insulin in conjunction with other glucose-lowering agents, but these drugs have several limitations related to efficacy, tolerability, and potential side effects. The use of herbal medicines has begun to develop as a therapeutic option, including stigmasterol. Stigmasterol, which has been successfully isolated from several plants, has demonstrated antidiabetic activity in both in vivo and in vitro studies. This study aimed to conduct a comprehensive exploration of the potential, mechanism of action, protein targets, and profile of stigmasterol found in red betel stem as a candidate natural antidiabetic agent in silico. The results of this study indicate that stigmasterol has potential as a drug candidate for the therapy of T2DM with a predicted limited level of toxicity. Computational analyses suggest that stigmasterol may possess therapeutic potential against T2DM by regulating biological processes associated with insulin resistance and the AMPK signaling pathway, potentially through interactions with the key targets STAT3, AKT1, NFKB1, HMGCR, MTOR, and ACACA. Both ligand-based (Support Vector Machine regression) and structure-based (molecular docking) approaches show promising results regarding the activity of this compound. Therefore, stigmasterol is predicted as a potential candidate for further development as a natural antidiabetic agent through the multitarget mechanism of action generated from this modeling. However, the pharmacokinetic profile of stigmasterol indicates potential challenges in meeting drug-likeness criteria, which require further experimental validation.
Co-Authors Astuti, Rini Budi Dea Tachta Almira Debi Maenadi Eny Agustin Nur Aeni Fatimi, Hana Anisa Febyaningrum, Vitasigi Dwi Feni Krismawati Fauziah Hadi , Saptono Imam Prabowo, Imam Larasati, Rizky Dwi Lia Puspitasari Mahendra, Raihan Bintang Maya Zulfa Maslihatin Mimah Mutamimah Mimah Mutamimah Mimah Mutamimah Moch Sulchan Moch Sulchan Nugraha, Akbar Eka Pribadi, Fitrawan Hernuza Saptono Hadi, Saptono Tamimah, Rifqah Alya Usmarini, Razita Fathya