Molecular Docking Analysis of Glycogen Synthase Kinase 3β with Metabolites from Solenopsis invicta

In the present work, the venom and other contents were extracted from the Solenopsis invicta and analysed using LC- QTOF. These extracted samples were analysed in +Ve (positive) ionisation mode under a scan range of m/z 50-1000 for maximum metabolite coverage. 201 metabolites out of 412 were identified with their name, formula and molecular weight. Fourteen metabolites out of 201 from Solenopsis venom and one reference metabolite were selected for the docking against Glycogen Synthase Kinase 3-Beta Protein (GSK3ẞ/1l09). In GSK3ẞ, a phosphate ion held by residue Lys 205, Arg 180 and Arg 96 acquired the same position as the phosphate group of the phosphothreonine in activated p38γ, CDK2 or ERK2. So, these three residues were used for docking against fifteen metabolites. After analysing the docking result, we found that (E) -3-Decenol had a very low affinity for the substrate and netilmicin had the highest glide docking score (-12.48 Kcal/Mol). However, the thevetin acid was shown to have a good interaction by a hydrogen bond with residue Arg96A and Arg180A in protein. So, finally, we conclude that the thevetin acid showed more affinity towards GSK3ẞ protein than other metabolites.