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Trends in Bioinformatics
  Year: 2020 | Volume: 13 | Issue: 1 | Page No.: 18-26
DOI: 10.3923/tb.2020.18.26
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In silico and in vitro: Alpha-bulnesene Fraction from Patchouli Oil as Prostaglandin H2 Synthase Inhibitor Selective
Sentot Joko Raharjo , Takheshi Kikuchi and Fatchiyah Fatchiyah

Background and Objective: Alpha-bulnesene is one of the main components of patchouli oil, but only a few pieces of information are available that only prove its in vitro analysis. Its activity can be determined by in vitro/in silico analysis and their relationship. The aim of the study to understand the function of in silico and in vitro: Alpha-bulnesene (CID94275) from patchouli oil as prostaglandin H2 synthase (PGHS-1/PGHS-2) inhibitor selective, the element was assessed by means IC50, binding energy calculation and PGHS-1/PGHS-2 selectivity. Materials and Methods: The alpha-bulnesene fraction of patchouli oil was isolated using fractional vacuum distillation patchouli oil by PiloDist-104. The analysis of alpha-bulnesene fraction was done using GC-MS, IR spectrometry and NMR-spectrometry. The fraction was calculated by IC50 PGHS-1/PGHS-2 value through spectrophotometric test PGHS-ovine 760700. The binding energy of (with GBMV model solvent) of alpha-bulnesene with PGHS-1 and PGHS-2 was done using the molecular docking tools by Hex 8.0 and the interactions were further visualized by Discovery Studio Client 3.5 software. Results: The analysis of 8th-fractions proved the existence of the alpha-bulnesene. The fraction of alpha-bulnesene from patchouli oil was found at 82.12% (8th-fractions). IC50 of alpha-bulnesene fraction from PGHS-1 was found at 23.28μM and PGHS-2 was at 59.52 μM. The score of binding energy obtained from the calculation (with GBMV model solvent) of alpha-bulnesene showed result of PGHS-1 =-77.58 kcal Mol1; PGHS-2 =-59.59 kcal Mol1. Conclusion: An alpha-bulnesene fraction from patchouli oil has a ratio of IC50 and binding energy that was potentially used as PGHS-1 inhibitor selective.
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How to cite this article:

Sentot Joko Raharjo, Takheshi Kikuchi and Fatchiyah Fatchiyah, 2020. In silico and in vitro: Alpha-bulnesene Fraction from Patchouli Oil as Prostaglandin H2 Synthase Inhibitor Selective. Trends in Bioinformatics, 13: 18-26.

DOI: 10.3923/tb.2020.18.26








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