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Phytochemical Profiling in Conjunction with In Vitro and In Silico Studies to Identify Human α-Amylase Inhibitors in Leucaena leucocephala (Lam.) De Wit for the Treatment of Diabetes Mellitus.

ABSTRACT: Bioactive constituents from natural sources are of great interest as alternatives to synthetic compounds for the treatment of various diseases, including diabetes mellitus. In the present study, phytochemicals present in Leucaena leucocephala (Lam.) De Wit leaves were identified by gas chromatography-mass spectrometry and further examined by qualitative and quantitative methods. α-Amylase enzyme activity assays were performed and revealed that L. leucocephala (Lam.) De Wit leaf extract inhibited enzyme activity in a dose-dependent manner, with efficacy similar to that of the standard α-amylase inhibitor acarbose. To determine which phytochemicals were involved in α-amylase enzyme inhibition, in silico virtual screening of the absorption, distribution, metabolism, excretion, and toxicity properties was performed and pharmacophore dynamics were assessed. We identified hexadecenoic acid and oleic acid ((Z)-octadec-9-enoic acid) as α-amylase inhibitors. The binding stability of α-amylase to those two fatty acids was confirmed in silico by molecular docking and a molecular dynamics simulation performed for 100 ns. Together, our findings indicate that L. leucocephala (Lam.) De Wit-derived hexadecanoic acid and oleic acid are natural product-based antidiabetic compounds that can potentially be used to manage diabetes mellitus.

SUBMITTER: Renganathan S

PROVIDER: S-EPMC8320072 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:The above and below-ground biomass (AGB and BGB) relationship is often used to assess the impact of biotic and abiotic effects on the growth and development of individual plants. The AGB and BGB relationship of the same tree species in different habitats can change significantly because of environmental stress. To investigate how the tree size, the biomass allocation and BGB/AGB ratio of Leucaena leucocephala (Lam.) de Wit varied according to spacing and mixed plant patterns in a valley-type savanna of southwest China, we examined the growth of L. leucocephala, and sampled 23 individuals for biomass measurement in each of four treatments (close/wide spacing of Leucaena leucocephala monocultures, mixed plantation of Leucaena leucocephala and Eucalyptus camaldulensis, and mixed plantation of Leucaena leucocephala and Eucalyptus citriodora), and then determined the regression relationships between AGB and BGB of L. leucocephala in different plant stands. Our results indicated that mixed planting significantly reduced all growth metrics for the tree sizes of L. leucocephala and increased the value of BGB/AGB. Changing plant spacing in monocultures had a significant impact on AGB and TB (Total Biomass) of L. leucocephala, but it had no significant effect on the other metrics. Within mixed plant schemes, L. leucocephala significantly reduced the biomass allocation to leaves and small roots and increased the allocation to coarse root biomass. There were no significant differences in tree size and biomass allocation of L. leucocephala between different spacing regimes in monocultures or between different mixtures in mixed plant stands. The correlation between BGB and AGB of L. leucocephala in all plant stands was consistent with the model of allometric growth, and AGB can be used to accurately estimate BGB. Interestingly, the correlations were not exactly the same. BGB and AGB in monoculture showed isometric growth, and their values in mixed plant stands showed allometric growth. BGB also increased faster than AGB. The findings indicated that L. leucocephala allocated more biomass to the root system when it was planted with Eucalyptus.

Dataset Information

Phytochemical Profiling in Conjunction with In Vitro and In Silico Studies to Identify Human α-Amylase Inhibitors in Leucaena leucocephala (Lam.) De Wit for the Treatment of Diabetes Mellitus.

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