Molecular docking and admet properties of Anacardium occidentale methanolic nut extract against inflammatory, oxidative and apoptotic markers of diabetes


  • Folasade Omobolanle Ajao Department of Physiology, Faculty of Basic Medical Sciences, College of Health Sciences, Ladoke Akintola University of Technology, Ogbomoso, Oyo-state, Nigeria
  • Marcus Olaoye Iyedupe Department of Physiology, Faculty of Basic Medical Sciences, College of Health Sciences, Ladoke Akintola University of Technology, Ogbomoso, Oyo-state, Nigeria
  • Oluwatosin Akanmu Department of Physiology, Faculty of Basic Medical Sciences, College of Health Sciences, Ladoke Akintola University of Technology, Ogbomoso, Oyo-state, Nigeria
  • Raphael Oneosinina Adegbola Department of Physiology, Faculty of Basic Medical Sciences, College of Health Sciences, Ladoke Akintola University of Technology, Ogbomoso, Oyo-state, Nigeria
  • Noheem Olaolu Kalejaiye Department of Physiology, Faculty of Basic Medical Sciences, College of Health Sciences, Ladoke Akintola University of Technology, Ogbomoso, Oyo-state, Nigeria
  • Temitope Isaac Adelusi Department of Biochemistry, Faculty of Basic Medical Sciences, College of Health Sciences, Ladoke Akintola University of Technology, Ogbomoso, Oyo-state, Nigeria



diabetes mellitus, anacardium occidentale nut, molecular docking, drug likeness, ADMET properties


Background. The contemporary antidiabetic drugs have side effects and adverse reactions. This demand to search for less toxic and effective treatments for diabetes from medicinal plants using computational methods. The present research investigated the molecular docking of Anacardium occidentale nut methanolic extract compounds with selected proteins related to diabetes and the compounds’ AMDET properties.

Material and Methods. The compounds were identified using Gas chromatography-mass spectrometry analysis. The compounds'2-dimensional structure was retrieved from the PubChem compound database. Three-dimensional crystallographic structure of selected proteins; B-cell-lymphoma-2 (Bcl-2), caspase-3, glucocorticoids, interleukin-1β, myeloperoxidase and tumor necrosis factor-alpha (TNF-α) was downloaded from Protein Data Bank. Molecular docking was performed using Autodoc kvina and the active site of binding interactions was detected with the Computed Atlas of Surface Topography of proteins (CAST-P). The compounds' drug-likeness, physicochemical and ADMET were evaluated using molininspiration and admetSAR online tools.

Results. Ten compounds were identified from the Anacardium occidentale nut methanolic extract. All the compounds exhibited drug-likeness properties with violation of one Lipinski’s rule. Two compounds, oleic acid and 3-(p-methoxyphenyl)-propionic acid exhibited the best binding energy with the active receptors site of Bcl-2, caspase-3, TNF-α and glucocorticoid. Also, tridecanoic acid exhibited good binding energy with the active site of glucocorticoid receptors. Only 3-(p-methoxyphenyl)-propionic acid exhibited moderate binding energy with the active receptors site of interleukin-1β and myeloperoxidase. All the compounds displayed excellent ADMET properties.

Conclusions. Antidiabetic drugs with the least side effects could be explored from these compounds.


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How to Cite

Ajao FO, Iyedupe MO, Akanmu O, Adegbola RO, Kalejaiye NO, Adelusi TI. Molecular docking and admet properties of Anacardium occidentale methanolic nut extract against inflammatory, oxidative and apoptotic markers of diabetes. JMS [Internet]. 2023 Oct. 3 [cited 2024 Jun. 21];93(1):e885. Available from:



Original Papers
Received 2023-07-08
Accepted 2023-08-20
Published 2023-10-03