Analysis of the multi-physiological and functional mechanism of wheat alkylresorcinols based on reverse molecular docking and network pharmacology

Wei, Yulong; Yu, Ning; Wang, Ziyuan; Hao, Yiming; Wang, Zongwei; Yang, Zihui; Liu, Jie; Wang, Jing

doi:10.1039/d2fo01438f

Cited by 4 publications

(2 citation statements)

References 90 publications

(135 reference statements)

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“…Alkylresorcinols are phenolic lipids widely distributed in plants and bacteria. Different degrees of substitution yield various compounds that have been reported to possess antioxidant (Gliwa et al, 2011), anti-inflammatory (Wei et al, 2022), antimicrobial and antitumor activities. Given a variety of alkylresorcinols compounds have antimicrobial activity, it is possible to conclude that these compounds act as defensive agents in plants.…”

Section: A B Figurementioning

confidence: 99%

Pangenome analysis of the genus Herbiconiux and proposal of four new species associated with Chinese medicinal plants

Deng

Jiang²,

Han³

et al. 2023

Front. Microbiol.

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Five Gram-stain-positive, aerobic, non-motile actinobacterial strains designated as CPCC 205763T, CPCC 203386T, CPCC 205716T, CPCC 203406T, and CPCC 203407 were obtained from different ecosystems associated with four kinds of Chinese traditional medicinal plants. The 16S rRNA gene sequences of these five strains showed closely related to members of the genus Herbiconiux of the family Microbacteriaceae, with the highest similarities of 97.4–99.7% to the four validly named species of Herbiconiux. In the phylogenetic trees based on 16S rRNA gene sequences and the core genome, these isolates clustered into the clade of the genus Herbiconiux within the lineage of the family Microbacteriaceae. The overall genome relatedness indexes (values of ANI and dDDH) and the phenotypic properties (morphological, physiological and chemotaxonomic characteristics) of these isolates, readily supported to affiliate them to the genus Herbiconiux, representing four novel species, with the isolates CPCC 203406T and CPCC 203407 being classified in the same species. For which the names Herbiconiux aconitum sp. nov. (type strain CPCC 205763T = I19A-01430T = CGMCC 1.60067T), Herbiconiux daphne sp. nov. (type strain CPCC 203386T = I10A-01569T = DSM 24546T = KCTC 19839T), Herbiconiux gentiana sp. nov. (type strain CPCC 205716T = I21A-01427T = CGMCC 1.60064T), and Herbiconiux oxytropis sp. nov. (type strain CPCC 203406T = I10A-02268T = DSM 24549T = KCTC 19840T) were proposed, respectively. In the genomes of these five strains, the putative encoding genes for amidase, endoglucanase, phosphatase, and superoxidative dismutase were retrieved, which were classified as biosynthetic genes/gene-clusters regarding plant growth-promotion (PGP) functions. The positive results from IAA-producing, cellulose-degrading and anti-oxidation experiments further approved their potential PGP bio-functions. Pangenome analysis of the genus Herbiconiux supported the polyphasic taxonomy results and confirmed their bio-function potential.

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Section: A B Figurementioning

confidence: 99%

Pangenome analysis of the genus Herbiconiux and proposal of four new species associated with Chinese medicinal plants

Deng

Jiang²,

Han³

et al. 2023

Front. Microbiol.

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“…ADMET analysis is an important tool in drug discovery [ 19 , 20 ]. We performed ADMET analysis on compound P3 using the ADMET-AI platform, and the results showed that compound P3 has excellent pharmacokinetic properties.…”

Section: Resultsmentioning

confidence: 99%

A New Potent Inhibitor against α-Glucosidase Based on an In Vitro Enzymatic Synthesis Approach

Zhang,

Che,

Jing

et al. 2024

Molecules

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Inhibiting the activity of intestinal α-glucosidase is considered an effective approach for treating type II diabetes mellitus (T2DM). In this study, we employed an in vitro enzymatic synthesis approach to synthesize four derivatives of natural products (NPs) for the discovery of therapeutic drugs for T2DM. Network pharmacology analysis revealed that the betulinic acid derivative P3 exerted its effects in the treatment of T2DM through multiple targets. Neuroactive ligand–receptor interaction and the calcium signaling pathway were identified as key signaling pathways involved in the therapeutic action of compound P3 in T2DM. The results of molecular docking, molecular dynamics (MD) simulations, and binding free energy calculations indicate that compound P3 exhibits a more stable binding interaction and lower binding energy (−41.237 kcal/mol) with α-glucosidase compared to acarbose. In addition, compound P3 demonstrates excellent characteristics in various pharmacokinetic prediction models. Therefore, P3 holds promise as a lead compound for the development of drugs for T2DM and warrants further exploration. Finally, we performed site-directed mutagenesis to achieve targeted synthesis of betulinic acid derivative. This work demonstrates a practical strategy of discovering novel anti-hyperglycemic drugs from derivatives of NPs synthesized through in vitro enzymatic synthesis technology, providing potential insights into compound P3 as a lead compound for anti-hyperglycemic drug development.

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The construction and theoretical investigation of compound-protein target-pathway network for Radix Pueraria

Zhang,

Li,

Xie

et al. 2024

AIP Advances

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The complex network approach is an effective method to analyze the global properties of complex biological systems, which can be used to explore the interactions between multiple compounds and protein targets of drug. Radix Pueraria has a long history of efficacy in different diseases, containing a variety of compounds that can produce multiple therapeutic effects via multiple targets. To explore the interrelationship between compounds of Radix Pueraria, protein targets, and pathways, the present investigation used the complex network approach to construct the compound-protein target-pathway network of Radix Pueraria. The analysis of the statistical and topological characteristics shows that the network has small-world and scale-free characteristics. The diameter of the network is 7, indicating that the information exchange between two nodes could quickly spread to the whole network. With the rank of degree value and integrated centrality as identification indicators, by taking the threshold of integrated centrality as 0.70, a total of nine key hub nodes containing three active compounds, two protein targets, and four biological pathways were identified: genistein, daidzein, puerarin, MAPK3, MAPK1, hsa01100, hsa05200, hsa05417, and hsa05207. The network analysis suggests these key hub nodes should play an important role in the pharmacological action of Radix Pueraria. The results of this study provide useful information and knowledge for further exploring the pharmacological mechanism of Radix Pueraria in the course of disease treatment.

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Analysis of the multi-physiological and functional mechanism of wheat alkylresorcinols based on reverse molecular docking and network pharmacology

Abstract: Alkylresorcinols (ARs) are phenolic lipids present in the bran part of whole grain wheat and rye, which possess antioxidant, anti-inflammatory, anti-cancer and anti-tumor properties. The physiological activities of ARs have...

Cited by 4 publications

References 90 publications

Pangenome analysis of the genus Herbiconiux and proposal of four new species associated with Chinese medicinal plants

Pangenome analysis of the genus Herbiconiux and proposal of four new species associated with Chinese medicinal plants

A New Potent Inhibitor against α-Glucosidase Based on an In Vitro Enzymatic Synthesis Approach

The construction and theoretical investigation of compound-protein target-pathway network for Radix Pueraria

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