Wira Eka Putra, Diana Widiastuti, Arief Hidayatullah, Muhammad Fikri Heikal, Sustiprijatno
Cancer remains the world's biggest health issue which kills nearly one in six people worldwide. Several modalities have been proposed, including the conventional and recently developed approach including cancer-immunotherapy. The main challenge of the therapy is to develop effective and safer treatments with minimal side effects. Therefore, the discovery of new drugs to complement and enhance current therapies is urgently needed. In the present study, we aimed to evaluate Kaempferia galanga bioactive compounds as potential cancer immunotherapy agents targeting PD-L1 by inhibiting RAS, JAK, ERK proteins through molecular docking and molecular dynamics simulation. In silico study was performed including the ligands and target proteins preparation, drug likeness and toxicity screening, molecular docking, molecular dynamic simulation, and biological activity prediction. Inhibiting the expression of PD-L1 through blocking the activation of several target proteins such as RAS, JAK, and ERK could be a promising strategy against cancer. In silico study demonstrated that sandaracopimaradiene has favorable binding affinity scores compared to other bioactive compounds against the target proteins, ERK. Molecular dynamics simulation also demonstrated the stable pattern of sandaracopimaradiene on some parameters which indicate that this compound effectively bound to the target proteins. The findings indicate that sandaracopimaradiene is a compound comparable to the anticancer control drug, ruxolitinib. Finally, the biological activity prediction also strengthens the role of sandaracopimaradiene against cancer development. © 2025 Jordan Journal of Biological Sciences. All rights reserved
Biotechnology Study Program, Department of Applied Sciences, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, East Java, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Pakuan, West Java, Indonesia; United Nations Development Programme Indonesia, Health Governance Initiative, Eijkman-RSCM Building, Jakarta, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, East Java, Indonesia; Research Center for Applied Botany, National Research and Innovation Agency, West Java, Indonesia
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