In Silico Evaluation of Gynura divaricata Phytochemicals as PTP1B (1T49) Inhibitors for Antidiabetic Therapy

Christina JR. Esmaralda Lumbantobing; Zsa Zsa Fitria Alizar; Iffat Ayafiqoh Afif; Rahadian Zainul

doi:10.24036/eksakta/vol27-iss05/736

EKSAKTA: Berkala Ilmiah Bidang MIPA

Open Access

In Silico Evaluation of Gynura divaricata Phytochemicals as PTP1B (1T49) Inhibitors for Antidiabetic Therapy

Christina JR. Esmaralda Lumbantobing ¹

, Zsa Zsa Fitria Alizar ²

, Iffat Ayafiqoh Afif ²

, Rahadian Zainul ²

¹ Program Study of Internist, Faculty of Medical and Dentistry, Universitas Prima Indonesia, Medan, Indonesia

² Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Padang, Padang, Indonesia

Published 2026-09-24

Vol. 27 No. 05 (2026) PAGES 790-807

DOI 10.24036/eksakta/vol27-iss05/736

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Abstract

Effective management of type 2 diabetes mellitus (T2DM) requires therapeutic agents that can improve insulin sensitivity by modulating key molecular targets such as Protein Tyrosine Phosphatase 1B (PTP1B). However, the potential of Gynura divaricata phytochemicals as natural PTP1B inhibitors remains insufficiently characterized, despite the plant’s reported antidiabetic activity. Therefore, systematic computational screening is needed to identify promising compounds and prioritize candidates for further experimental evaluation. Such prioritization is important to reduce experimental burden and accelerate discovery of plant-derived antidiabetic leads. This study aimed to evaluate selected phytochemicals from G. divaricata as potential PTP1B inhibitors using molecular docking, drug-likeness assessment, and ADMET prediction. Docking was performed against PTP1B (PDB ID: 1T49), followed by redocking validation and pharmacokinetic analysis. Among the tested compounds, 3,5-dicaffeoylquinic acid showed the strongest binding affinity, with a docking score of −6.806 kcal/mol and an RMSD of 1.614 Å, followed by 3,4-dicaffeoylquinic acid (−6.383 kcal/mol). Redocking produced an RMSD of 1.388 Å, confirming protocol reliability. ADMET prediction showed intestinal absorption ranging from 17.004% to 77.207%, while 3,5-dicaffeoylquinic acid was predicted to be non-hepatotoxic, AMES-negative, and non-inhibitory toward major CYP enzymes. These findings support caffeoylquinic acid derivatives as promising candidates for further in vitro and in vivo antidiabetic studies.

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