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<p>Inhibiting α-amylase is a potentially effective treatment for type 2 diabetes because it can reduce the intense breakdown and absorption of carbohydrates into monosaccharides that can be absorbed. <i>Calotropis gigantea</i>, sometimes known as enormous milkweed, is a well-known plant for its milky sap, which is used to cure a wide range of ailments in orthodox and alternative medicine. Due to their diverse range of biological purposes, Euphorbia spp. are among the widely distributed and traditionally used herbal plants. The preparation of an acetone latex extract from <i>C. gigantea</i> and <i>Euphorbia hirta</i>, as well as compositional profiling of CAE and EAE and in-silico docking of the primary bioactive compounds: vinyl phenol, methyl palmitate, and spathulenol, bioxirane, sitosterol, 2-furancarboxaldehyde, and 5-methyl against α-amylase, are the objectives of the study that is being presented. GC-FID was used to determine the bioactive components of CAE and EAE. The Cb-dock2 utility was used for docking. 2-D interactions between ligands and proteins were also examined. Molecular dynamic simulations were carried out for the best docked complexes. The PASS prediction of every ligand and the in-silico ADMET pharmacoinformatic perspective have been explored from the perspective of human health. Fourteen bioactive components were found in CAE and twenty in EAE, according to GC-FID analysis. Docking analysis revealed the successful binding of ligands with α-amylase. The interaction data imply that the enzyme-ligand complexes created hydrophobic, hydrogen-bonding, and other forms of interactions. All of the ligand compounds had adequate absorption and no harmful effects, according to an in-silico ADMET analysis. In a dose-dependent manner, CAE and EAE continue to inhibit α-amylase. A kinetic analysis revealed that the α-amylase was uncompetitively inhibited by CAE and EAE. Based on this, it may be assumed that the phytochemicals found in CAE and EAE latex may block α-amylase, which might lead to the development of an anti-diabetic medication.</p>

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Unraveling the therapeutic potential of latex-derived phytocomponents from Calotropis gigantea and Euphorbia hirta as anti-diabetic agents targeting α-amylase: chemical profiling, in-silico docking, molecular simulation dynamics, fluorescent quenching and wet lab validation

  • 期刊论文

  • 发表日期：

    2025年5月15日

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  • Chauhan Amrita,
  • Arun Dev Sharma,
  • Inderjeet Kaur,
  • Aniket Sarkar,
  • Anindya Sundar Panja

摘要

Inhibiting α-amylase is a potentially effective treatment for type 2 diabetes because it can reduce the intense breakdown and absorption of carbohydrates into monosaccharides that can be absorbed. Calotropis gigantea, sometimes known as enormous milkweed, is a well-known plant for its milky sap, which is used to cure a wide range of ailments in orthodox and alternative medicine. Due to their diverse range of biological purposes, Euphorbia spp. are among the widely distributed and traditionally used herbal plants. The preparation of an acetone latex extract from C. gigantea and Euphorbia hirta, as well as compositional profiling of CAE and EAE and in-silico docking of the primary bioactive compounds: vinyl phenol, methyl palmitate, and spathulenol, bioxirane, sitosterol, 2-furancarboxaldehyde, and 5-methyl against α-amylase, are the objectives of the study that is being presented. GC-FID was used to determine the bioactive components of CAE and EAE. The Cb-dock2 utility was used for docking. 2-D interactions between ligands and proteins were also examined. Molecular dynamic simulations were carried out for the best docked complexes. The PASS prediction of every ligand and the in-silico ADMET pharmacoinformatic perspective have been explored from the perspective of human health. Fourteen bioactive components were found in CAE and twenty in EAE, according to GC-FID analysis. Docking analysis revealed the successful binding of ligands with α-amylase. The interaction data imply that the enzyme-ligand complexes created hydrophobic, hydrogen-bonding, and other forms of interactions. All of the ligand compounds had adequate absorption and no harmful effects, according to an in-silico ADMET analysis. In a dose-dependent manner, CAE and EAE continue to inhibit α-amylase. A kinetic analysis revealed that the α-amylase was uncompetitively inhibited by CAE and EAE. Based on this, it may be assumed that the phytochemicals found in CAE and EAE latex may block α-amylase, which might lead to the development of an anti-diabetic medication.