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<p>Diabetes mellitus is a chronic inflammatory syndrome resulting from insulin disbalance in the body. The disease incidence is increasing in a drastic way worldwide and there is a proportional relationship between unhealthy diet-induced oxidative stress and commencement of diabetes. The two most important players in regulating glucose levels are α-amylase and α-glucosidase enzymes. The present work attempts to explore the efficiencies of tannin and phenolic acid of the genus <i>Terminalia</i> through bioinformatics analysis as anti-diabetic natural compounds. Through molecular docking studies, it was found that the ligand eugeniin showed the most satisfactory binding energy of − 15.8&#xa0;kcal/mol with human pancreatic α-amylase and − 12.8&#xa0;kcal/mol with human lysosomal α-glucosidase compared to the present generation Food and Drug Administration approved antidiabetic drugs metformin, glimepiride, acarbose, voglibose, miglitol and emiglitate. Other molecules like terchebin, chebulinic acid, punicalin, and casuarinin also showed better results. Moreover, molecular dynamics simulation studies were performed with the eugeniin-α-glucosidase protein complex and the root mean square deviation, root-mean-square-fluctuation, radius of gyration, and solvent accessible surface area indicated the stability of the complex. Further, the eugeniin-α-amylase complex becomes more stable due to the increased number of residue contacts and bond formation. Energy calculation analysis results revealed the binding energy of − 106.57&#xa0;kcal/mol between eugeniin and α-amylase. The principal component analysis also supported the densely packed nature of the eugeniin- α-amylase complex. This finding suggests eugeniin as alternative therapeutics in the treatment of diabetes mellitus by inhibiting α-amylase.</p>

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Mechanistic approach in remedy of diabetes through plant bioactive polyphenolic compounds: an insilico study for modern drug discovery

  • 期刊论文

  • 发表日期：

    2025年2月23日

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  • Ishita Biswas,
  • Debanjan Mitra,
  • Pradeep K. Das Mohapatra,
  • Mohnad Abdalla

摘要

Diabetes mellitus is a chronic inflammatory syndrome resulting from insulin disbalance in the body. The disease incidence is increasing in a drastic way worldwide and there is a proportional relationship between unhealthy diet-induced oxidative stress and commencement of diabetes. The two most important players in regulating glucose levels are α-amylase and α-glucosidase enzymes. The present work attempts to explore the efficiencies of tannin and phenolic acid of the genus Terminalia through bioinformatics analysis as anti-diabetic natural compounds. Through molecular docking studies, it was found that the ligand eugeniin showed the most satisfactory binding energy of − 15.8 kcal/mol with human pancreatic α-amylase and − 12.8 kcal/mol with human lysosomal α-glucosidase compared to the present generation Food and Drug Administration approved antidiabetic drugs metformin, glimepiride, acarbose, voglibose, miglitol and emiglitate. Other molecules like terchebin, chebulinic acid, punicalin, and casuarinin also showed better results. Moreover, molecular dynamics simulation studies were performed with the eugeniin-α-glucosidase protein complex and the root mean square deviation, root-mean-square-fluctuation, radius of gyration, and solvent accessible surface area indicated the stability of the complex. Further, the eugeniin-α-amylase complex becomes more stable due to the increased number of residue contacts and bond formation. Energy calculation analysis results revealed the binding energy of − 106.57 kcal/mol between eugeniin and α-amylase. The principal component analysis also supported the densely packed nature of the eugeniin- α-amylase complex. This finding suggests eugeniin as alternative therapeutics in the treatment of diabetes mellitus by inhibiting α-amylase.