Phytochemical profiling and evaluation of the antidiabetic potential of
            <i>Ichnocarpus frutescens</i>
            (Krishna Sariva): kinetic study, molecular modelling, and free energy approach

Kumari, Sonali; Saini, Ravi; Mishra, Abha

doi:10.1080/07391102.2023.2248265

Cited by 2 publications

(1 citation statement)

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“…Molecular dynamics (MD) simulations are essential tools in the field of drug discovery and the evaluation of the structural stability of ligand–protein complexes (Fatullayev et al 2023 ; Sayed et al 2023 ). Through the simulation of the ever-changing behavior of these complexes, scientists can acquire valuable information regarding their binding stability and strength (Kumari et al 2023 ; Sekaran et al 2023 ). This information can be leveraged to fine-tune ligand structures, aiding in the assessment of potential drug effectiveness and the identification of the most favorable candidates for subsequent experimental trials (Patel et al 2023 ).…”

Section: Resultsmentioning

confidence: 99%

Network pharmacology and molecular docking: combined computational approaches to explore the antihypertensive potential of Fabaceae species

Shahzadi,

Yousaf,

Anjum

et al. 2024

Bioresour. Bioprocess.

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Hypertension is a major global public health issue, affecting quarter of adults worldwide. Numerous synthetic drugs are available for treating hypertension; however, they often come with a higher risk of side effects and long-term therapy. Modern formulations with active phytoconstituents are gaining popularity, addressing some of these issues. This study aims to discover novel antihypertensive compounds in Cassia fistula, Senna alexandrina, and Cassia occidentalis from family Fabaceae and understand their interaction mechanism with hypertension targeted genes, using network pharmacology and molecular docking. Total 414 compounds were identified; initial screening was conducted based on their pharmacokinetic and ADMET properties, with a particular emphasis on adherence to Lipinski's rules. 6 compounds, namely Germichrysone, Benzeneacetic acid, Flavan-3-ol, 5,7,3',4'-Tetrahydroxy-6, 8-dimethoxyflavon, Dihydrokaempferol, and Epiafzelechin, were identified as effective agents. Most of the compounds found non-toxic against various indicators with greater bioactivity score. 161 common targets were obtained against these compounds and hypertension followed by compound-target network construction and protein–protein interaction, which showed their role in diverse biological system. Top hub genes identified were TLR4, MMP9, MAPK14, AKT1, VEGFA and HSP90AA1 with their respective associates. Higher binding affinities was found with three compounds Dihydrokaempferol, Flavan-3-ol and Germichrysone, −7.1, −9.0 and −8.0 kcal/mol, respectively. The MD simulation results validate the structural flexibility of two complexes Flavan-MMP9 and Germich-TLR4 based on no. of hydrogen bonds, root mean square deviations and interaction energies. This study concluded that C. fistula (Dihydrokaempferol, Flavan-3-ol) and C. occidentalis (Germichrysone) have potential therapeutic active constituents to treat hypertension and in future novel drug formulation. Graphical Abstract

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