Virtual Screening Bioactive Compounds of Rheum Genus in Inhibiting Steatohepatitis: In silico studies

Year 2025, Volume: 9 Issue: 2, 52 - 65

Ahmad Ahmad , Firdayani Firdayani , Irma Kartika

https://doi.org/10.33435/tcandtc.1506442

Abstract

The fatty liver disease known as steatohepatitis is characterized by liver inflammation. De novo lipogenesis and mevalonate pathway have been identified as contributing to the development of fatty liver. Rheum genus has pharmacological properties such as antioxidant, anti-inflammatory, hepatoprotective, and hypolipidemic. Consequently, the current study investigated bioactive compounds from Rheum genus using in-silico method. The 109 compounds and their natural inhibitors against the enzyme targets ATP-citrate lyase (ACLY), Acetyl-CoA carboxylase (ACC), Fatty Acid Synthase (FASN), Stearoyl-CoA desaturase (SCD1), and HMG-CoA reductase (HMGCR) were performed. The results obtained are in the form of a re-rank score, with the best compound results for each enzyme is Catechin 7,3'-di-O-β-D-glucopyranoside (A1) (-148.73), 4' - Methoxy - 3, 3',5 - trihydroxystilbene' - O - β – D (2"-O-p-coumaryl) - glucopyranoside (A2) (-136,808), 2-Cinnamoyl-1,6-digalloyl glucose (A3) (-149,589), 3-O-Galloyl Epicatechin (A4) (-160,018), and 6-C-Glucopyranosyl Procyanidin B2 (A5) (-84,843) as ACLY, ACC, FASN, SCD1 and HMGCR inhibitors, respectively. Analyses using the ADMET and Lipinski rules revealed that A4 has the potential to be a lead compound for oral drug use, but more research is required.

Keywords

Fatty liver, de novo lipogenesis, mevalonate pathway, rheum genus, in-silico

Supporting Institution

This work was supported by grants from National Research and Innovation Agency (BRIN) and Institute of Education Fund Management (LPDP) with scheme Research and Innovation for Advanced Indonesia (RIIM) (No. 82/II.7/HK/2022).

References

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