Alpha-mangostin, piperine and beta-sitosterol as hepatitis C antivirus (HCV): In silico and in vitro studies

Anjar Hermadi Saputro, Tasia Amelia, Andhika Bintang Mahardhika, Aty Widyawaruyanti, Tutik Sri Wahyuni, Adita Ayu Permanasari, Aluicia Anita Artarini, Daryono Hadi Tjahjono, Sophi Damayanti

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Hepatitis C is still a serious liver case of health. Up to now the development of anti-Hepatitis C Virus (HCV) drugs is challenging, especially the development of natural material compounds as anti-HCV. In the present study, we evaluated the probability of α-mangostin, piperine, and β-sitosterol as anti-HCV with the in silico and in vitro approaches. Molecular docking was performed between nonstructural protein 5B (NS5B, PDB ID 3FQL) with α-mangostin, piperine, and β-sitosterol by Autodock Tools® and BIOVIA Discovery Studio®. Subsequently, molecular dynamics simulations were conducted for 200 ns, evaluating the dynamic interaction between the ligands and the viral protein NS5B. Furthermore, compound characterization at the hepatocarcinoma cell line was employed. α-Mangostin with NS5B complex demonstrated the most negative binding free energy value based on MM-PBSA calculation with a value of −9.13 kcal/mol. In vitro test showed that IC50 of α -mangostin was 2.70 ± 0.92 μM, IC50 of piperine was 52.18 ± 3.21 μM, IC50 of β-sitosterol was >100 μM. α-Mangostin can serve as a valuable lead compound for further development of the anti-HCV.

Original languageEnglish
Article numbere20141
JournalHeliyon
Volume9
Issue number9
DOIs
Publication statusPublished - Sept 2023

Keywords

  • Alpha-mangostin
  • Anti-Hepatitis C
  • Beta-sitosterol
  • Piperine

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