Update Artikelilmiah: 39796

KLARISA YUZAR MAHARDIKA

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Abstrak (Bhs. Indonesia)

Small Cell Lung Cancer (SCLC) memiliki prognosis buruk, kelangsungan hidup rendah, dan cepatnya metastasis. Pembedahan bukan lini pertama dan terdapat resistensi kemoterapi sehingga diperlukan obat molekul kecil baru. Andrographolide memiliki aktivitas antikanker pada kanker paru NSCLC. Target andrographolide pada SCLC dan mekanismenya belum diketahui sehingga perlu dilakukan analisis bioinformatika. Penelusuran data menggunakan STITCH, STRING, Swiss, dan NCBI. PTTGs dianalisis gene ontology, KEGG pathway, drug association kemudian Cytoscape sehingga didapatkan top 10 hub genes. Protein terpilih dilakukan molecular docking terhadap andrographolide. Tahapannya yaitu preparasi ligan-protein, validasi metode, dan molecular docking. Target molekuler andrographolide terhadap SCLC secara bioinformatika yaitu IL6, TNF, MAPK3 (ERK1), CCL4, JAK2, IL1B, CXCL12, CSF2, IL10, dan MAPK1 (ERK2). TNF alfa, ERK1, JAK2, dan ERK2 memiliki RMSD < 2Å dan terkait jalur pensinyalan MAPK, Nf-kB, dan JAK/STAT. Hasil molecular docking menunjukan nilai energi ikatan andrographolide pada TNF alfa yaitu -7,7 kkal/mol, ERK1 yaitu -2,3 kkal/mol, JAK2 yaitu -8,3 kkal/mol, dan ERK2 yaitu -8,9 kkal/mol. Jenis ikatannya yaitu ikatan hidrogen dan hidrofobik. TNF alfa dan ERK2 berpotensi dijadikan target karena energi ikatannya lebih kecil dibanding kontrol positif. Andrographolide berpotensi menghambat SCLC dengan menargetkan TNF alfa dan ERK2

Abtrak (Bhs. Inggris)

Small Cell Lung Cancer (SCLC) has a poor prognosis, low survival, and rapid metastases. Surgery is not the first line, and chemotherapy is resistant, so new small-molecule drugs are needed. Andrographolide has anticancer activity in NSCLC lung cancer. The target of andrographolide in SCLC and its mechanism are unknown, so bioinformatic analysis is necessary. Data searches were performed using STITCH, STRING, Swiss, and NCBI. PTTGs were analyzed for gene ontology, KEGG pathway, drug association then Cytoscape to obtain the top 10 hub genes. Molecular docking of andrographolide was carried out on selected proteins. The steps are ligand-protein preparation, method validation, and molecular docking. The molecular targets of andrographolide for SCLC in bioinformatics are IL6, TNF, MAPK3 (ERK1), CCL4, JAK2, IL1B, CXCL12, CSF2, IL10, and MAPK1 (ERK2). TNF alpha, ERK1, JAK2, and ERK2 have RMSD < 2Å and are involved in the MAPK, Nf-kB, and JAK/STAT signaling pathways. The results of molecular docking showed that the bond energy of andrographolide in TNF alpha was -7,7 kcal/mol, ERK1 was -2,3 kcal/mol, JAK2 was -8,3 kcal/mol, and ERK2 was -8,9 kcal/mol. The types of bonds are hydrogen and hydrophobic bonds. TNF alpha and ERK2 are potential targets because their binding energy is lower than the positive control. Andrographolide potentially inhibits SCLC by targeting TNF alpha and EKR2.

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