In Silico Study of Cembranoid-Type Diterpene Targeting Kirsten Rat Sarcoma Virus (KRAS) Gene in Lung Cancer

Teuku Baihaqi Septiady; Muhammad Rafli Hidayatullah; Ainur Rofiq; Afifah Endah Dwi Purianti; Indyra Mahrani Lubis; Nesya Alya Fayyaza; Humairah Medina Liza Lubis

doi:10.24198/ijpst.v1i1.42821

In Silico Study of Cembranoid-Type Diterpene Targeting Kirsten Rat Sarcoma Virus (KRAS) Gene in Lung Cancer

Teuku Baihaqi Septiady, Muhammad Rafli Hidayatullah, Ainur Rofiq, Afifah Endah Dwi Purianti, Indyra Mahrani Lubis, Nesya Alya Fayyaza, Humairah Medina Liza Lubis

Abstrak

Lung cancer is genetic changes in the V-Ki-ras2 gene Kirsten rat sarcoma viral oncogene homolog
(KRAS), which is involved in signaling pathways related to proliferation, cell differentiation, and
apoptosis. Point mutations in the KRAS gene were detected in 15% to 20% of all Non-Small Cell Lung
Carcinoma (NSCLCs) and about 30% of lung adenocarcinomas, with the most common mutation being
at codon 12. This study aimed to determine the binding reaction between diterpene-type cembranoid
compounds from tobacco leaves (Nicotiana tabacum L.) and KRAS in human lung cancer. We found
the presence of a cembranoid-type diterpene active compound in the form of thunbergol (C20H34O)
with Gas Chromatography and Mass Spectroscopy (GC-MS) examination. Based on the results
of molecular docking, it was found that the diterpene-type cembranoid ligand binds to the KRAS
receptor with a yield of G -7.0 kcal/mol, pKi 7.35 M, one hydrogen bond with type ILE36 (1,937 Å).
In conclusion, diterpene-type cembranoid can be considered an anticancer compound because of the
molecular interaction with cembranoid-type diterpene through cell proliferation and differentiation
pathways, as well as apoptosis.

Kata Kunci

Cembranoid-type diterpene, in silico, KRAS, lung cancer, mechanism of action.

Teks Lengkap:

PDF (English)

Referensi

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DOI: https://doi.org/10.24198/ijpst.v1i1.42821