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Computational screening of phytocompound isolated from the plant Toddalia asiatica and Coleonema album as potential inhibitors against enzyme DPP-4 as a treatment for Type-2 Diabetes mellitus

Raje Siddiraju Upendra, Sanjay Srinivas Nagar, and Karthick Vasudevan

School of Electronics and Communication Engineering, REVA University, Bangalore, India



Received: 28 June 2023  Accepted: 12 November 2023


Human hormone glucagon-like peptide-1 (GLP-1) lowers α-cell glucagon and increases β-cell insulin. GLP-1 is digested by dipeptidyl peptidase (DPP-4) enzyme; hence, the inhibition of DPP-4 enzyme prevents the digestion of GLP-1 and reduces the occurrence of type 2 diabetes condition. Present study developed a database consists of 1837 molecules structurally similar to selected query compounds applying PubChem screening and was further screened for drug-likeness and ADME/T behaviour using SwissADME tool. Total of six compounds, i.e. Toddalolactone, Ulopterol, 1-O-methyl 4-O-(2-oxo-1H-quinolin-4-yl) butanedioate, [2-oxo-3-(3-oxobutyl)-1H-quinolin-4-yl] acetate, N-(2,5-Dioxo-5,6-dihydro-2H-pyrano[3,2-c]quinolin-3-yl)acetamide, (2S)-2-amino-2-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4] triazolo [4,3-a]1yrazine-7-yl] ethanone cleared screening and were tested for DPP-4 enzyme inhibitory activity comparing Alogliptin as standard drug applying AutoDock in silico approach (Argus Lab, Discovery Studio and PyMol). All the six compounds displayed RMSD values less than 2A0, and binding energies of − 8.5139 kcal/mol, − 9.438 kcal/mol, − 9.4783 kcal/mol, − 8.898 kcal/mol, − 9.022 kcal/mol, and − 7.604 kcal/mol, respectively. Study testified that Toddalolactone isolated from the plant Toddalia asiatica (− 8.5139 kcal/mol) confers 03 hydrogen bonds, 03 Pi-Pi stack bonds and RMSD values of 0.281 A0, phytocompound Ulopterol (− 9.438 kcal/mol) isolated from the plant Coleonema album, interacted with 04 amino acids of DPP-4 enzyme active site conferring stable hydrogen (02) and Pi-Pi bonds (02) with RMSD value 0.78 A0, represents increased DPP-4 enzyme inhibitory activity in comparison with standard drug Alogliptin binding energy of − 7.34 kcal/mol with only 02 interactive bonds. It is evidenced from the study that a higher number of bonds indicates the stability of the complex formed with increased enzyme inhibitory activity; hence, the phytocompound Toddalolactone derived from the plant Toddalia asiatica and Ulopterol from Coleonema album as a potential lead molecule shall be tested further resulting in in vitro and in vivo procedures in order to develop novel drugs in the treatment of Type 2 Diabetes mellitus condition.

Keywords: Type 2 Diabetes mellitus; Dipeptidyl peptidase (DPP-4); Toddalia asiatica; Toddalolactone Coleonema album; Ulopterol; Alogliptin; Molecular docking

Full paper is available at

DOI: 10.1007/s11696-023-03209-0


Chemical Papers 78 (3) 1833–1847 (2024)

Thursday, May 23, 2024

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