Identification of α-Glucosidase Inhibitors from Clinacanthus nutans Leaf Extract using Liquid Chromatography-Mass Spectrometry-Based Metabolomics and Protein-Ligand Interaction with Molecular Docking

Publication date: Available online 15 November 2018Source: Journal of Pharmaceutical AnalysisAuthor(s): Suganya Murugesu, Zalikha Ibrahim, Qamar Uddin Ahmed, Bisha Fathamah Uzir, Nik Idris Nik Yusoff, Vikneswari Perumal, Faridah Abas, Khozirah Shaari, Alfi KhatibAbstractThe present study used in vitro and in silico techniques, as well as the metabolomics approach to characterise α-glucosidase inhibitors from different fractions of Clinacanthusnutans. C. nutansis a medicinal plant belonging to the Acanthaceae family, and is traditionally used to treat diabetes in Malaysia. n-Hexane, n-hexane: ethyl acetate (1:1, v/v), ethyl acetate, ethyl acetate: methanol (1:1, v/v),and methanol fractions were obtained via partitioning of the 80% methanolic crude extract.The in vitro α-glucosidase inhibitory activity was analyzed using all the fractions collected, followed by profiling of the metabolites using liquid chromatography combined with mass spectrometry. The partial least square (PLS) statistical model was developed using the SIMCA P+14.0 software and the following four inhibitors were obtained: (1) 4,6,8-Megastigmatrien-3-one; (2) N-Isobutyl-2-nonen-6,8-diynamide; (3) 1',2'-bis(acetyloxy)−3',4'-didehydro-2'-hydro-β, ψ-carotene and (4) 22-acetate-3-hydroxy-21-(6-methyl-2,4-octadienoate)-olean-12-en-28-oic acid. The in silico study performed via molecular docking with the crystal structure of yeast isomaltase (PDB code: 3A4A) involved a hydrogen bond and some hydrophobic intera...
Source: Journal of Pharmaceutical Analysis - Category: Drugs & Pharmacology Source Type: research