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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 Anacadium 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.

Introduction: The undesirable effect of antidiabetic drugs prompted attention to discover novel medicines to manage hyperglycemia-associated complications. This study investigated the effectiveness of Anacardium occidentale nuts on kidney function in hyperglycemia diabetic rats. Material and methods: Forty male matured rats weighing 200 ± 20 g were used. Diabetes was induced with a repeated dose (35 mg/kgb.wt) of freshly prepared streptozotocin injected intraperitoneally. The rats were grouped into 5 groups, 8 rats/group. Group I: control: Group II: Diabetic; Group III & IV: Diabetic + 100 mg/kgb.wt & 200 mg/kgb.wt Anacardium occidentale nuts; Group V: Diabetic + 200 mg/kgb. wt metformin. The rats were anesthetized and sacrificed after 21 days of treatment. Blood samples and kidney homogenates were used for biochemical assay. Results: Insulin, fasting blood glucose (FBG), glycated hemoglobin (HbA1c), kidney potassium (K+), chloride (Cl-), bicarbonate (HCO3 -), creatinine, blood urea nitrogen (BUN), triglycerides (TG), total cholesterol (TC), low-density lipoprotein-cholesterol (LDL-C), malondialdehyde (MDA), tumor necrosis factor-a (TNF-a), interleukin-6 (IL-6), interleukin-1B (IL-1ß) significantly (p < 0.05) increased in diabetic rats. Body weight, total protein (TP), kidney high-density lipoprotein-cholesterol (HDL-C), superoxide dismutase (SOD), catalase (CAT), and reduced glutathione (GSH) decreased significantly. Anacardium occidentale nuts administration reduced the insulin, FBG, HbA1c, kidney biomarkers, TG, TC, LDL-C, MDA, TNF-a, IL-6, & IL-1ß levels and, improved the body weight, TP, HDL-C, SOD, CAT, and GSH levels. Conclusion: Anacardium occidentale nuts mitigates hyperglycemia and restores kidney function via attenuation of oxidative stress and inflammation in the kidney. It could be used as a novel drug to manage diabetes-associated kidney complications. [ABSTRACT FROM AUTHOR]

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 admet-SAR online tools. Results. Ten compounds were identifi ed 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. [ABSTRACT FROM AUTHOR]