1. In silico analysis on bioactive properties of Griffithiiene, a terpenoid-alkaloid from Zingiber griffithii Baker.
- Author
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Lutfia, A., Munir, E., Naibaho, F. G., and Hartanto, A.
- Subjects
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TERPENES , *ZINGIBER , *MEMBRANE proteins , *BLOOD-brain barrier , *NATURAL products , *CHEMICAL structure - Abstract
Terpenoids are natural products produced by various organisms, ranging from microorganisms to plant species. Some terpenes and terpenoids are unique in nature, one of which resembles the group of alkaloids (pseudo-alkaloids) later named as terpenoid-alkaloids. The phytochemical group is still limited for its information including its bioactivities and pharmacological properties. In this study, the bioactivity of Griffithiiene, a terpenoid-alkaloid obtained in the rhizome extract of Zingiber griffithii Baker was predicted based on in silico analyses. The canonical SMILES was retrieved from the 2D structure of compound using MarvinSketch and was used as a source of information for computational analysis. Based on the druglikeness properties, Griffithiiene did not violate any parameters in the Lipinski's rule of five and passively diffusible through gastrointestinal environment and blood-brain barrier based on BOILED-egg model. Based on the chemical structure similarity using SwissTargetPrediction, the compound acted as an inhibitor in general enzymes while possessing specific inhibition to CYP2J substrate, Acylcarnitine hydrolase, and other cell membrane proteins. Griffithiiene was also safe to be used as a drug since it did not show any toxicity based on OSIRIS property explorer. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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