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Yıl 2025, Cilt: 9 Sayı: 2, 52 - 65, 04.05.2025

Ahmad Ahmad , Firdayani Firdayani , Irma Kartika

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

Öz

Kaynakça

  • [1] işlg,inş:böşfbçbi
  • [2] ipwoğroifwşelfişel

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

Yıl 2025, Cilt: 9 Sayı: 2, 52 - 65, 04.05.2025

Ahmad Ahmad , Firdayani Firdayani , Irma Kartika

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

Öz

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.

Anahtar Kelimeler

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

Destekleyen Kurum

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).

Kaynakça

  • [1] işlg,inş:böşfbçbi
  • [2] ipwoğroifwşelfişel
Toplam 2 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Fiziksel Kimya (Diğer)
Bölüm Research Article
Yazarlar

Ahmad Ahmad 0009-0005-4094-5548

Firdayani Firdayani 0000-0001-9967-917X

Irma Kartika 0009-0002-8845-8085

Erken Görünüm Tarihi 19 Eylül 2024
Yayımlanma Tarihi 4 Mayıs 2025
Gönderilme Tarihi 29 Haziran 2024
Kabul Tarihi 21 Ağustos 2024
Yayımlandığı Sayı Yıl 2025 Cilt: 9 Sayı: 2

Kaynak Göster

APA Ahmad, A., Firdayani, F., & Kartika, I. (2025). Virtual Screening Bioactive Compounds of Rheum Genus in Inhibiting Steatohepatitis: In silico studies. Turkish Computational and Theoretical Chemistry, 9(2), 52-65. https://doi.org/10.33435/tcandtc.1506442
AMA Ahmad A, Firdayani F, Kartika I. Virtual Screening Bioactive Compounds of Rheum Genus in Inhibiting Steatohepatitis: In silico studies. Turkish Comp Theo Chem (TC&TC). Mayıs 2025;9(2):52-65. doi:10.33435/tcandtc.1506442
Chicago Ahmad, Ahmad, Firdayani Firdayani, ve Irma Kartika. “Virtual Screening Bioactive Compounds of Rheum Genus in Inhibiting Steatohepatitis: In Silico Studies”. Turkish Computational and Theoretical Chemistry 9, sy. 2 (Mayıs 2025): 52-65. https://doi.org/10.33435/tcandtc.1506442.
EndNote Ahmad A, Firdayani F, Kartika I (01 Mayıs 2025) Virtual Screening Bioactive Compounds of Rheum Genus in Inhibiting Steatohepatitis: In silico studies. Turkish Computational and Theoretical Chemistry 9 2 52–65.
IEEE A. Ahmad, F. Firdayani, ve I. Kartika, “Virtual Screening Bioactive Compounds of Rheum Genus in Inhibiting Steatohepatitis: In silico studies”, Turkish Comp Theo Chem (TC&TC), c. 9, sy. 2, ss. 52–65, 2025, doi: 10.33435/tcandtc.1506442.
ISNAD Ahmad, Ahmad vd. “Virtual Screening Bioactive Compounds of Rheum Genus in Inhibiting Steatohepatitis: In Silico Studies”. Turkish Computational and Theoretical Chemistry 9/2 (Mayıs 2025), 52-65. https://doi.org/10.33435/tcandtc.1506442.
JAMA Ahmad A, Firdayani F, Kartika I. Virtual Screening Bioactive Compounds of Rheum Genus in Inhibiting Steatohepatitis: In silico studies. Turkish Comp Theo Chem (TC&TC). 2025;9:52–65.
MLA Ahmad, Ahmad vd. “Virtual Screening Bioactive Compounds of Rheum Genus in Inhibiting Steatohepatitis: In Silico Studies”. Turkish Computational and Theoretical Chemistry, c. 9, sy. 2, 2025, ss. 52-65, doi:10.33435/tcandtc.1506442.
Vancouver Ahmad A, Firdayani F, Kartika I. Virtual Screening Bioactive Compounds of Rheum Genus in Inhibiting Steatohepatitis: In silico studies. Turkish Comp Theo Chem (TC&TC). 2025;9(2):52-65.
 Kapak Resmi İndir

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)