Abstract
<p><strong>Objective: </strong>To perform molecular docking and pharmacokinetic prediction of gallic acid derivatives as Peroxisome proliferator-activated receptors-γ (PPAR-γ) agonist for the treatment of diabetes.</p><p><strong>Methods: </strong>Molecular docking study on gallic acid and different derivatives of gallic acid was performed using GOLD v5.2 software. In addition to this, all the derivatives were analysed for drug likeliness, Lipinski’s rule and ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties using online tools like admet SAR, Molinspiration and Medchem designer.</p><p><strong>Results: </strong>Molecular docking studies reveals that SSP-12, SSP-13 and SSP-40 demonstrated significant binding to the PPAR-γ receptor with good Gold score fitness (73.11, 69.86 and 75.51 respectively) and relative ligand energy (-8.26,-8.33 and-7.82, respectively) as compared to standard drugs i.e. rosiglitazone and pioglitazone, (64.10 and 66.72) and (-4.30 and-2.47) respectively.</p><p><strong>Conclusion: </strong>The final results of molecular docking along with information gathered from pharmacokinetic parameters of gallic acid derivatives may be utilised further for the development of newer PPAR-γ agonists having anti-diabetic potential with better pharmacokinetic and pharmacodynamic profile.</p>
Highlights
Diabetes mellitus is a leading endocrine disorder and approximately 7% people of the world’s total population are suffering from this chronic disorder [1]
Peroxisome proliferator-activated receptors (PPAR) are expressed in different tissues where catabolism of fatty acid takes place, i.e. liver, white and brown adipose tissues, heart, kidney and skeletal muscles, but white and brown adipose tissues contain a greater expression of Peroxisome proliferator-activated receptorsγ (PPAR-γ)
Numerous synthetic ligands are identified for PPAR-γ agonistic activity and are widely used for the treatment of type-II diabetes mellitus as they restore the insulin sensitivity
Summary
Diabetes mellitus is a leading endocrine disorder and approximately 7% people of the world’s total population are suffering from this chronic disorder [1] It is a chronic disorder which affects the carbohydrate metabolism and alters lipid and protein metabolism on the long term and may lead to microvascular as well as macrovascular complications that are more fatal than the primary diabetic state, and all credit goes to diabetic oxidative stress [2]. Numerous synthetic ligands are identified for PPAR-γ agonistic activity and are widely used for the treatment of type-II diabetes mellitus as they restore the insulin sensitivity This insulin sensitising property is attributed to direct effect on adipose tissues to improve fatty acid metabolism and improve glucose utilisation in skeletal muscles and hepatocytes [6, 7]
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