Drug Likeness, Admet Prediction, and Molecular Docking of Compounds on Grammatophyllum Scriptum (Lindl.) Bl. as Analgesic

https://doi.org/10.46610/JPRD.2023.v05i02.001

Abstract

Grammatophyllum scriptum (Lindl.) Bl., a member of the Orchidaceae genus, is renowned for its distinctive and beautiful flowers, which have garnered attention from enthusiasts. G. scriptum is predominantly found in Papua, particularly in the Parai area of the East Biak District and Biak Numfor Regency. Despite its popularity, research on the pharmaceutical properties of this plant remains limited. Therefore, this study aimed to investigate the potential of G. scriptum as an analgesic, specifically by examining its interaction with COX-1 and COX-2 receptors. In this study, we employed a methodology involving the prediction of drug-likeness, ADMET analysis, and docking simulations of the compound against COX-1 and COX-2 receptors to evaluate their potential as analgesics. Our results revealed that Apigenin-7-O-α-L-rhamnose(1-4)-6-O-acetyl-β-D-glucoside exhibited favourable characteristics as a potential drug molecule. Additionally, all compounds demonstrated appropriate ADMET predictions, indicating their suitability for further investigation. However, based on our molecular docking results, none of the five compounds derived from G. scriptum exhibited strong binding to the COX-1 and COX-2 receptors, suggesting limited potential as analgesics in silico. Nonetheless, Kushenol H, a specific compound, displayed relatively good energy levels and exhibited binding to COX-1 and COX-2 receptors. In conclusion, this study provides insights into the potential pharmaceutical applications of G. scriptum. While the compounds tested in this study may not show strong analgesic potential based on in silico investigations.