Nonlinear molecular dynamics of quercetin in Gynocardia odorata and Diospyros malabarica fruits: Its mechanistic role in hepatoprotection

Ghosh, Arabinda; Sarmah, Pranita; Patel, Harun; Mukerjee, Nobendu; Mishra, Rajbardhan; Alkahtani, Saad; Varma, Rajender S.; Baishya, Debabrat

doi:10.1371/journal.pone.0263917

Cited by 15 publications

(16 citation statements)

References 35 publications

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“…TFC and TPC are also reported to prevent DNA from oxidative stress including inhibition of tumor cell growth and exhibit antimicrobial and anti-inflammatory activities. The previous investigations also revealed the role of phenolic compounds as a great source of antioxidant activity in D. malabarica [ 50 ], and the flavonoids are polyphenols which play a vital role in antibiotics action [ 51 ] because only flavonoids are involved in making complexes with microbial proteins, cell wall, and many other components that are responsible for biological function.…”

Section: Resultsmentioning

confidence: 99%

A Comparative Study of Diospyros malabarica (Gaub) Extracts in Various Polarity‐Dependent Solvents for Evaluation of Phytoconstituents and Biological Activities

Zreen

Hameed

Kiran

et al. 2022

BioMed Research International

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Keeping in mind the ascribed repute of Diospyros malabarica (D. malabarica), this investigation was commenced to assess the effect of diverse solvents on extraction yields, phytochemical components and antioxidant capability, and in vitro biological activities of D. malabarica for pharmaceutically active constituents to combat various infections. To screen phytochemicals both qualitatively (flavonoids, terpenoid, saponins, tannins) and quantitatively like total phenolic and flavonoid contents, Diospyros malabarica parts include the following: root, leaves, bark, stem, ripe, and unripe fruit were sequentially extracted with organic solvents such as petroleum ether, dichloromethane, ethyl acetate, ethanol, methanol, and water in increasing order of polarity from less polar to more polar solvents. Furthermore, biological activities such as antibacterial, antifungal, anticancer, antidiabetic, and anti-inflammatory were explored. The results revealed that all the tested solvents displayed a vital role in the extraction yield, the content of phytochemicals, and the studied biological activities. Methanol was found as the best solvent followed by the ethanol for the extraction, representing the highest extraction yield (18.3%), rich diversity of phytochemicals, and the highest total phenolic contents ( 602 ± 0.001 μ g EAG/mg of extract) and total flavonoid contents ( 455 ± 0.6 μ g EQ/mg of extract) in bark extract. Furthermore, methanol bark extract showed high in vitro antibacterial activity ( 30.25 mm ± 0.9 ), antifungal activity ( 18.25 mm ± 0.2 ), anticancer activity (48%), antidiabetic activity (68%) and anti-inflammatory activity (62%) followed by ethanol amongst other extracts of D. malabarica. Accordingly, methanol might be as an ideal solvent to get maximum content of phytochemicals, promising antioxidants, and in vitro biological activities from bark extract amongst other extracts of D. malabarica compared to pet ether, ethyl acetate, and dichloromethane and may act as free radical rummager because phytochemical constituents exhibit antioxidant capability. Our findings suggest that phytochemical compounds (flavonoids, tannins, phenols, saponins, and terpenoids) found in the bark extract of D. malabarica may be attributed to evaluate potent anti-inflammatory, anticancer, antidiabetic, antibacterial, and antifungal activities.

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Section: Resultsmentioning

confidence: 99%

A Comparative Study of Diospyros malabarica (Gaub) Extracts in Various Polarity‐Dependent Solvents for Evaluation of Phytoconstituents and Biological Activities

Zreen

Hameed

Kiran

et al. 2022

BioMed Research International

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“…These radicals interact with hepatic cell proteins, fats and nucleic acids which harm the normal cellular processes such as lipid metabolism, hepatic enzyme reactions, initiation of cancer, liver fibrosis, and finally cell death [ 2 ]. Therefore, antioxidants such as plant polyphenols (flavonoids and tannins) have an important role in scavenging the free radicals ( · CCl 3 and · CCl 3 O 2 ) [ 4 ] and protect the hepatic cells from their liver toxicity [ 5 , 6 ].…”

Section: Introductionmentioning

confidence: 99%

Potent hepatoprotective activity of common rattan (Calamus rotang L.) leaf extract and its molecular mechanism

Anwar

Abdel-Maksoud

Sayed

et al. 2023

BMC Complement Med Ther

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Background Calamus rotang L. (CR) is an Indian shrub. The leaves and other organs of the plant are traditionally used in India for treatment of various diseases. The in vitro antioxidant property of the leaves extract was previously established. Thus, the current study aimed to evaluate the antioxidant and hepatoprotective effects of CR ethyl acetate extract at a dose of 350 mg/kg on CCl4 induced hepatotoxic rats through different mechanisms. Methods Histopathological examination of the treated rats’ group in comparison with positive and negative controls were performed. Quantitative measuring of the proinflammatory cytokines (TNF α), inflammatory regulators (Arginase, PPAR α) and the antiapoptotic protein Bcl-2 in comparison with positive and negative control groups was achieved using immunohistochemical examination. HPLC profiling of the polyphenol contents and molecular docking of the identified compounds against BH3 proapoptotic protein were correspondingly studied to evaluate the potential antiapoptotic property. Results The CR extract greatly protects the liver tissue through the suppression of TNF α, arginase and PPAR α induced by CCl4 as well as its enhancement of the antiapoptotic Bcl-2 protein. Fourteen polyphenols of different classes were identified in CR extract and tested via molecular docking for their potential antiapoptotic activities against BH3 protein. Naringin, rutin, 7-hydroxy flavone, and ellagic acid compounds exhibit the highest affinity and potential inhibition of pro-apoptotic protein BH3 via molecular docking study. Conclusions The ethyl acetate fraction of the leaves of C. rotang is rich in polyphenols that exhibited potent hepatoprotective effect on CCl4 induced hepatotoxic rats through its antioxidant, anti-inflammatory, anti-steatosis and antiapoptotic properties.

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“…ADFR’s presumptive parameters enable the ligand to reach buried grooves ( Al-Khafaji and Taskin Tok, 2020a , 2021 ). ADFR uses the scoring function of Autodock but is customized for flexible receptors ( Shukla et al, 2019 ; Ghosh A. et al, 2022 ). The docking was implemented using default search settings.…”

Section: Methodsmentioning

confidence: 99%

Recognizing novel drugs against Keap1 in Alzheimer’s disease using machine learning grounded computational studies

Mukerjee

Al-Khafaji²,

Maitra

et al. 2022

Front. Mol. Neurosci.

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Alzheimer’s disease (AD) is the most common neurodegenerative disorder in the world, affecting an estimated 50 million individuals. The nerve cells become impaired and die due to the formation of amyloid-beta (Aβ) plaques and neurofibrillary tangles (NFTs). Dementia is one of the most common symptoms seen in people with AD. Genes, lifestyle, mitochondrial dysfunction, oxidative stress, obesity, infections, and head injuries are some of the factors that can contribute to the development and progression of AD. There are just a few FDA-approved treatments without side effects in the market, and their efficacy is restricted due to their narrow target in the etiology of AD. Therefore, our aim is to identify a safe and potent treatment for Alzheimer’s disease. We chose the ursolic acid (UA) and its similar compounds as a compounds’ library. And the ChEMBL database was adopted to obtain the active and inactive chemicals against Keap1. The best Quantitative structure-activity relationship (QSAR) model was created by evaluating standard machine learning techniques, and the best model has the lowest RMSE and greatest R2 (Random Forest Regressor). We chose pIC50 of 6.5 as threshold, where the top five potent medicines (DB06841, DB04310, DB11784, DB12730, and DB12677) with the highest predicted pIC50 (7.091184, 6.900866, 6.800155, 6.768965, and 6.756439) based on QSAR analysis. Furthermore, the top five medicines utilize as ligand molecules were docked in Keap1’s binding region. The structural stability of the nominated medications was then evaluated using molecular dynamics simulations, RMSD, RMSF, Rg, and hydrogen bonding. All models are stable at 20 ns during simulation, with no major fluctuations observed. Finally, the top five medications are shown as prospective inhibitors of Keap1 and are the most promising to battle AD.

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Nonlinear molecular dynamics of quercetin in Gynocardia odorata and Diospyros malabarica fruits: Its mechanistic role in hepatoprotection

Cited by 15 publications

References 35 publications

A Comparative Study of Diospyros malabarica (Gaub) Extracts in Various Polarity‐Dependent Solvents for Evaluation of Phytoconstituents and Biological Activities

A Comparative Study of Diospyros malabarica (Gaub) Extracts in Various Polarity‐Dependent Solvents for Evaluation of Phytoconstituents and Biological Activities

Potent hepatoprotective activity of common rattan (Calamus rotang L.) leaf extract and its molecular mechanism

Recognizing novel drugs against Keap1 in Alzheimer’s disease using machine learning grounded computational studies

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