Faris Izzatur Rahman, Anissa Nofita Sari, Khalish Arsy Al Khairy Siregar, Indira Prakoso, Aigia Syahraini, Eka Gunarti Ningsih, Essy Harnelly, Zulkarnain Zulkarnain
Context: Thyroid cancer (TC) accounts for approximately 3% of all malignant cancers, with increasing morbidity and mortality rates globally. In 2023, the United States reported 43,720 new TC cases and 2,120 TC-related deaths. Histologically, TC is classified into many types, with papillary thyroid cancer (PTC) being the most common. Current treatments, such as surgical thyroidectomy with adjuvant chemotherapy and radiotherapy, often face challenges such as tumor recurrence, metastasis, drug resistance, and toxicity. This necessitates exploring new therapeutic approaches, such as natural ingredients for complementary therapy. Pogostemon cablin (PC) and Murraya koenigii (MK) have shown anticancer properties in various cancers. Aims: To investigate the targets and pathways of PC and MK in treating PTC based on network pharmacology, molecular docking, and molecular dynamics. Methods: This study involved identifying common targets using bioinformatics tools, including network pharmacology, molecular docking, and molecular dynamics, to find primary targets and promote compounds in PC and MK combination. Results: Findings identified 242 common targets, with AKT1 as a primary target, highlighting potential pathways and genes for new drug development and PTC mechanism investigation. These results suggest the PC and MK combination is a promising therapy for PTC. Conclusions: This study underscores the potential of PC and MK combination therapy for PTC. These findings suggest that PC and MK show promising effects on the novel biomarker candidate AKT1 and its related pathways, including the cancer pathway, which is critical for metabolic pathways in PTC. In addition, this study identified that PC-MK compounds such as clionasterol, noruns-12-ene, and koenimbine were effective for PTC therapy based on molecular docking and molecular dynamics evaluation. © 2025 Journal of Pharmacy & Pharmacognosy Research.
Bioinformatics Research Center, Institute of Bioinformatics Indonesia, Malang, Indonesia; Indonesian Solidarity Genomics Laboratory (GSI-Lab), Jakarta, Indonesia; Research Center for Vaccine and Drug, National Research and Innovation Agency (BRIN), Bogor, 16911, Indonesia; Department of Biology, Faculty of Mathematics and Sciences, Universitas Syiah Kuala, Banda Aceh, Indonesia; Atsiri Research Centre (ARC), PUI-PT Nilam Aceh, Universitas Syiah Kuala, Banda Aceh, Indonesia; Department of Physiology, Faculty of Medicine, Universitas Syiah Kuala, Aceh, Indonesia; Master Program of Biomedical Science, Universitas Syiah Kuala, Banda Aceh, Indonesia
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