In silico analysis of Cucumis pubescens Willd. fruit extract phytocompounds and its activity against anti-diabetic targets

Abstract

Diabetes mellitus is a chronic disease which causes complications in a large population worldwide. Traditionally, medicinal plants possess numerous bioactive compounds to treat chronic diseases. In this study, the bioactive compounds in Cucumis pubescens Willd. were screened computationally to treat diabetes. Ten ligand molecules from C. pubescens Willd. plant fruit were selected from GC-MS analysis. The target proteins like Lipase-related Protein 2 (2OXE), α – amylase (2QV4) and β – Glucosidase (2ZOX) were retrieved from the PDB databank. The proteins have been selected based on their role in anti-diabetic activity. All ten ligands were docked with all three proteins to identify the suitable ligand possessing high binding energy. The ligand (4H-Pyran-4-one, 2,3-Dihydro 3,5-Dihydroxy-6-Methyl) had a maximum binding energy of -4.3 kcal/mol and -4.4 kcal/mol with the targets 2OXE and 2ZOX respectively. The ligand molecule 1,4-dimethyl-2,3-diazabicyclo[2.2.1]hept-2-ene produced the highest binding energy of -4.7 kcal/mol with 2QV4. The predicted active phytochemicals can be used as natural drug molecules to treat diabetes mellitus in future.

Keywords

• α – amylase
• β – glucosidase
• anti-diabetic
• auto dock Vina
• Cucumis pubescens Willd
• lipase-related Protein 2