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All Journal Pendas : Jurnah Ilmiah Pendidikan Dasar
Hanum Dea Atila
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MOLECULAR DOCKING STUDY OF PINOSTROBIN INCLUSION COMPLEXES WITH Β-CYCLODEXTRIN AND HYDROXYPROPYL-Β-CYCLODEXTRIN Hanum Dea Atila; I Gusti Made Sanjaya; Muhammad Ikhlas Abdjan
Pendas : Jurnal Ilmiah Pendidikan Dasar Vol. 11 No. 03 (2026): Volume 11 Nomor 03, September 2026 Publish
Publisher : Program Studi Pendidikan Guru Sekolah Dasar FKIP Universitas Pasundan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.23969/jp.v11i03.65144

Abstract

Pinostrobin is the main flavonoid compound in Boesenbergia rotunda rhizomes known to have various biological activities, but its water solubility is very low, which can limit its pharmaceutical applications and reduce bioavailability. β-Cyclodextrin (β-CD) is often used as an inclusion complexing agent to improve the solubility and stability of hydrophobic compounds. This study comparatively investigated the molecular interactions of pinostrobin with β-cyclodextrin (β-CD) and its derivative (hydroxypropyl-β-cyclodextrin (HP-β-CD)) through density functional theory (DFT) calculations and molecular docking simulations to identify the more formed inclusion complexes. Docking results showed spontaneous inclusion complex formation for both cyclodextrins. HP-β-CD showed slightly stronger binding affinity (−5.9 kcal/mol) than β-CD (−5.7 kcal/mol). These findings indicate that HP-β-CD provides a more stable inclusion complex than native β-CD and is a more promising carrier for improving the solubility and pharmaceutical performance of pinostrobin.
Co-Authors I GUST MADE SANJAYA Muhammad Ikhlas Abdjan