Identification of Antidiabetic Metabolites from Paederia foetida L. Twigs by Gas Chromatography-Mass Spectrometry-Based Metabolomics and Molecular Docking Study.

摘要: Paederia foetida L. (Rubiaceae) is a climber which widely distributed in Asian countries including Malaysia. The plant traditionally used to treat various diseases diabetes. This study evaluate the enzymatic inhibition activity of twigs extracts and identify metabolites responsible for bioactivity by gas chromatography-mass spectrometry (GC-MS) metabolomics profiling. Three different twig extracts, namely, hexane (PFH), chloroform (PFC), methanol (PFM), were submerged their α-amylase α-glucosidase potential 5 replicates each. Results obtained from loading column scatter plot orthogonal partial least square (OPLS) model revealed presence 12 bioactive compounds, dl-α-tocopherol, n-hexadecanoic acid, 2-hexyl-1-decanol, stigmastanol, 2-nonadecanone, cholest-8(14)-en-3-ol, 4,4-dimethyl-, (3β,5α)-, stigmast-4-en-3-one, stigmasterol, 1-ethyl-1-tetradecyloxy-1-silacyclohexane, ɣ-sitosterol, stigmast-7-en-3-ol, (3β,5α,24S)-, α-monostearin. In silico molecular docking was carried out using crystal structure (PDB ID: 4W93) 3WY1). α-Amylase-n-hexadecanoic acid exhibited lowest binding energy -2.28 kcal/mol with two hydrogen bonds residue, LYS178 TYR174, along hydrophobic interactions involving PRO140, TRP134, SER132, ASP135, LYS172. α-glucosidase-n-hexadecanoic complex ligand also showed among major compounds value -4.04 kcal/mol. consists one bond interacting ARG437, ALA444, ASP141, GLN438, GLU432, GLY374, LEU373, LEU433, LYS352, PRO347, THR445, HIS348, PRO351. provides informative data on antidiabetic inhibitors identified twigs, indicating has therapeutic effect properties manage