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All Journal JURNAL KIMIA SAINS DAN APLIKASI
Luthfan Irfana
Department of Chemistry, Faculty of Mathematics and Natural Sciences, IPB University, Bogor|IPB University|Indonesia
Chemical Engineering, Chemistry & Bioengineering Chemistry Engineering

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In Silico Screening Anticancer of Six Triterpenoids toward miR-494 and TNF-α Targets Vikra Ardiansyah Zaini; Purwantiningsih Sugita; Luthfan Irfana; Suminar Setiati Achmadi
Jurnal Kimia Sains dan Aplikasi Vol 23, No 4 (2020): Volume 23 Issue 4 Year 2020
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (3049.44 KB) | DOI: 10.14710/jksa.23.4.117-123

Abstract

Hepatocellular carcinoma (HCC) accounts for up to 90% of all primary liver cancers worldwide. Cinobufagin is recognized to inhibit miR-494 as the HCC target. Increased expression of TNF-α results in an inadequate response to liver anticancer drugs. The models in this study were cinobufagin, cycloartenol, and ethyl acetate fractions of Ganoderma lucidum, 2–5. Seven docking targets in this study were Akt, ERK1, ERK2, PI3K, TNF-α, TNFR1, and TNFR2. Cycloartenol and compound 4 comply with Veber’s rules, Lipinski’s rule of 5, and demonstrate moderate toxicity. The action implies a potential docking target since it produces bond affinities with the compound 2–5 that agree with the IC50 in the literature, which is based on in vitro experiments. Akt as a receptor target is AZD5363. Cycloartenol shows a low ability to inhibit Akt. Conversely, compound 4 inhibits the Akt better than that of cycloartenol, although it is not as good as cinobufagin and AZD5363. Therefore, compound 4, a triterpenoid with a basic framework of lanostane has the potential to be an anticancer candidate for the liver.
Co-Authors Purwantiningsih Sugita SUMINAR SETIATI ACHMADI Vikra Ardiansyah Zaini