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WATER ROLE ON DIELS-ALDER REACTION OFPRENYLATED FLAVONOIDFORMATIONIN Boesenbergia pandurata: MECHANISM STUDY
- Source :
- Jurnal Kimia Riset, Vol 8, Iss 2, Pp 131-141 (2023)
- Publication Year :
- 2023
- Publisher :
- Universitas Airlangga, 2023.
-
Abstract
- Panduratin A is a prenylated flavonoid derivative from Boesenbergia pandurata with many potential biological activities. The biogenesis of this compound and its derivatives is believed to involve a Diels-Alder reaction between monoterpenoid and chalcone derivatives. This study provides insight into modeling biogenesis through the Diels-Alderreaction for Panduratin A and derivatives biosynthesis. We are using M06-2X/6-31G(d)//PM6 level of theory to explore the potential energy surfaces, asynchronicity degree, and global electron density transfer. Explicit water was applied to mimic physiological conditions. Contrary to the fact that water accelerates this reaction through hydrogen bonding catalysis, we found that water could slow this reaction. These results suggest that this reaction proceeds very slowly under physiological conditions, and enzymes catalyze this reaction.
- Subjects :
- asynchronous
dft
diels-alder
panduratin a
prenylated flavonoids
Chemistry
QD1-999
Subjects
Details
- Language :
- English, Indonesian
- ISSN :
- 25280414 and 25280422
- Volume :
- 8
- Issue :
- 2
- Database :
- Directory of Open Access Journals
- Journal :
- Jurnal Kimia Riset
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.734eb07c90f4231a2685b782df29fe8
- Document Type :
- article
- Full Text :
- https://doi.org/10.20473/jkr.v8i2.45215