Research Article | Volume: 16, Issue: 8, August, 2026

Identification of Potential Drug Leads from Dendrobium stuartii Through Integrated In Silico, Phytochemical, and Pharmacological Methods

Deni Setiawan,  Samsul Hadi,  Nur Mahdi,  Nurul Mardiati,  Sutomo,  Muhammad Ikhwan Rizki,  Normaidah,  Putri Helena Junjung Buih,  Arde Toga Nugraha,  Fitri Apriliany,  Muhammad Rasyid Ridha,  Moch. Saiful Bachri   

Deni Setiawan1, Samsul Hadi1, Nur Mahdi1, Nurul Mardiati1, Sutomo1, Muhammad Ikhwan Rizki1, Normaidah2, Putri Helena Junjung Buih2, Arde Toga Nugraha3, Fitri Apriliany4, Muhammad Rasyid Ridha5, Moch. Saiful Bachri6

1Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Lambung Mangkurat University, Banjarbaru, South Kalimantan, Indonesia.

2Department of Professional Program, Faculty of Mathematics and Natural Sciences, Lambung Mangkurat University, Banjarbaru, South Kalimantan, Indonesia.

3Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Islam Indonesia, Yogyakarta, Indonesia.

4Department of Pharmacy, Faculty of Medicine, Bumigora University, Mataram, West Nusa Tenggara, Indonesia.

5Department of Public Health, Faculty of Medicine, Lambung Mangkurat University, Banjarbaru, South Kalimantan, Indonesia.

6Department of Pharmacy, Faculty of Pharmacy, Ahmad Dahlan University, Yogyakarta, Indonesia.

Open Access   

Published:  Jul 16, 2026

DOI: 10.1177/22313354261461005
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Abstract

The genus Dendrobium is a rich source of bioactive secondary metabolites, particularly bibenzyl derivatives with substantial pharmacological activities, but Dendrobium stuartii remains an underexplored species. Therefore, this study aimed to investigate the drug discovery potential of D. stuartii through an integrated in silico and experimental method. Four key compounds were prioritized through literature analysis, and the interactions with the epidermal growth factor receptor (EGFR) were evaluated using molecular docking. The chemical profile of the acetone extract was characterized using Liquid Chromatography–High Resolution Mass Spectrometry (LC-HRMS). Additionally, biological activities were assessed through antibacterial, antibiofilm, and anti-inflammatory assays. Batatasin III had the strongest predicted binding affinity toward EGFR, and the LC-HRMS analysis confirmed the presence of bibenzyl derivative 3,4?-dihydroxy-5,5?-dimethoxybibenzyl (gigantol). The extract provided antibacterial activity, specifically against S. aureus and P. acnes, inhibited biofilm formation during the mid-phase, and produced substantial anti-inflammatory activity, as evidenced by significant inhibition of protein denaturation. The results suggested D. stuartii as a promising underexplored source of bioactive compounds with potential applications in anticancer and anti-infective drug development.


Keyword:     Dendrobium LC-HRMS lead compound antibiofilm anti-inflammation

Citation:

Setiawan D, Hadi S, Mahdi N, Mardiati N, Sutomo, Rizki MI, Normaidah, Buih PHJ, Nugraha AT, Apriliany F, Ridha MR, Bachri MS. Identification of Potential Drug Leads from Dendrobium stuartii Through Integrated In Silico, Phytochemical, and Pharmacological Methods. J Appl Pharm Sci. 2026;16(8):586–600. https://doi.org/10.1177/22313354261461005.

Copyright: © The Author(s). This open-access article is distributed under the Creative Commons Attribution-NonCommercial 4.0 International License, which permits non-commercial use, sharing, adaptation, distribution, and reproduction in any medium or format, provided appropriate credit is given, a link to the license is included, and any changes are indicated.
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