Evaluation of Adenanthera pavonina-derived compounds against diabetes mellitus: insight into the phytochemical analysis and in silico assays

Md Sojiur Rahman; Md Eram Hosen; Md Omar Faruqe; Md Khalekuzzaman; Md Asadul Islam; Uzzal Kumar Acharjee; Yousef A Bin Jardan; Hiba-Allah Nafidi; Amare Bitew Mekonnen; Mohammed Bourhia; Rashed Zaman

doi:10.3389/fmolb.2023.1278701

Evaluation of Adenanthera pavonina-derived compounds against diabetes mellitus: insight into the phytochemical analysis and in silico assays

Front Mol Biosci. 2024 Mar 27:10:1278701. doi: 10.3389/fmolb.2023.1278701. eCollection 2023.

Affiliations

¹ Professor Joarder DNA and Chromosome Research Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, Bangladesh.
² Department of Computer Science and Engineering, University of Rajshahi, Rajshahi, Bangladesh.
³ Department of Pharmaceutics, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
⁴ Department of Food Science, Faculty of Agricultural and Food Sciences, Laval University, Quebec City, QC, Canada.
⁵ Department of Biology, Bahir Dar University, Bahir Dar, Ethiopia.
⁶ Laboratory of Biotechnology and Natural Resources Valorization, Faculty of Sciences, Ibn Zohr University, Agadir, Morocco.

^# Contributed equally.

Abstract

Adenanthera pavonina is a medicinal plant with numerous potential secondary metabolites showing a significant level of antidiabetic activity. The objective of the current study was to identify potential phytochemicals from the methanolic leaf extract of Adenanthera pavonina as therapeutic agents against diabetes mellitus using GC-MS and in silico methods. The GC-MS analysis of the leaf extract revealed a total of 17 phytochemicals. Molecular docking was performed using these phytochemicals, targeting the mutated insulin receptor tyrosine kinase (5hhw), which inhibits glucose uptake by cells. Diazoprogesterone (-9.2 kcal/mol), 2,4,4,7a-Tetramethyl-1-(3-oxobutyl)octahydro-1H-indene-2-carboxylic acid (-6.9 kcal/mol), and 2-Naphthalenemethanol, decahydro-.alpha.,.alpha.,4a-trimethyl-8-methylene-, [2R-(2.alpha.,4a.alpha.,8a.beta.)] (-6.6 kcal/mol) exhibited better binding with the target protein. The ADMET analysis was performed for the top three compounds with the best docking scores, which showed positive results with no observed toxicity in the AMES test. Furthermore, the molecular dynamics study confirmed the favorable binding of Diazoprogesterone, 2,4,4,7a-Tetramethyl-1-(3-oxobutyl)octahydro-1H-indene-2-carboxylic acid and 2-Naphthalenemethanol, decahydro-.alpha.,.alpha.,4a-trimethyl-8-methylene-, [2R-(2.alpha.,4a.alpha.,8a.beta.)] with the receptor throughout the 100 ns simulation period.

Keywords: 5hhw; Adenanthera pavonina; diabetes mellitus; molecular docking; molecular dynamics; phytochemicals.

Grants and funding

The author(s) declare that no financial support was received for the research, authorship, and/or publication of this article. This research work was funded by the Ministry of Science and Technology, People’s Republic of Bangladesh (No. 39.00.0000.012.002.05.20-04). This work is financially supported by the Researchers Supporting Project number RSP2024R457, King Saud University, Riyadh, Saudi Arabia.