Integrative Network Pharmacology, Molecular Docking, and Dynamics Analysis of Rhizomes for Prevention of Sarcopenia

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Fathir Azzaki Iradata, Ahmad, Firdayani, Irma Ratna Kartika, Danang Waluyo, Titin Ariyani, Erwahyuni Endang Prabandari, Nuki Bambang Nugroho, Muthia Rahayu Iresha

2026 Biointerface Research in Applied Chemistry Vol. 16 Issue 2 Article Cited by 0 SDG 3 Quartile

Abstract

Sarcopenia is a condition that is characterized by a gradual decline in skeletal muscle mass, strength, and function. Abundant bioactive compounds in jamu, a traditional Indonesian herbal, can reduce oxidative stress and inflammation while improving physical performance and muscle health. The present study aims to uncover the active compounds in Zingiber officinale (red ginger), Kaempferia galanga (aromatic ginger), and Curcuma sp., and elucidate their potential mechanisms for preventing sarcopenia. A total of 41 phytochemicals (15 from Z. officinale, 11 from Curcuma sp., and 15 from K. galanga) were selected from the literature. Network pharmacology analysis identified AKT1, TP53, and BCL2 as the targets with the highest degree values. Molecular docking showed Curcumin exhibited the strongest binding affinity toward AKT1 (re-rank score:-117.897), while 1-dehydro-10-gingerdione showed the highest affinities for both TP53 (re-rank score:-117.595) and BCL2 (re-rank score:-85.1227). The molecular dynamics simulation showed that the Curcumin–AKT1 complex has similar stability to the native–AKT1 complex, with an average RMSD backbone profile of 2.98 Å, SASA of 18,655 Å2, and RMSF of 1.23 Å. This study suggests that the three rhizome-derived compounds may be potential anti-sarcopenia agents, though this will require future experimental validation. The research also establishes a framework for investigating how the three rhizomes might influence the PI3K-Akt pathway and endocrine resistance. © 2026 by the authors.

Affiliations

Chemistry Study Program, Faculty of Mathematics and Natural Sciences, State University of Jakarta (UNJ), Rawamangun, East Jakarta, Jakarta, 13220, Indonesia; Research Center for Vaccines and Drugs, Research Organization for Health, National Research and Innovation Agency (BRIN), Cibinong, West Java, Bogor, 16915, Indonesia

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