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Journal articles on the topic 'Multiple flavonoid docking'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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1

Harine Alagar Sampath, Mohanapreeya Venkatraman, Pramodha Janakiraman, and Mathangi Ganapathy. "Multiple flavonoid docking studies for checking the anti-diabetic activity of Annona species." World Journal of Biology Pharmacy and Health Sciences 17, no. 3 (2024): 186–91. http://dx.doi.org/10.30574/wjbphs.2024.17.3.0111.

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Diabetes mellitus (T2DM) is one of the world’s most prevalent metabolic disorders with a huge demand for both affordable and effective drugs. Apart from conventional drugs a large number of plant products and their secondary metabolites have been found to possess anti-diabetic properties; among these flavonoids have been reported by recent scientific studies to be one of the main functional compounds against T2DM. Hence our main area of interest was exploring the anti-diabetic potential of various flavonoids present in Annona species using multiple flavonoid docking. Flavonoids predominant in

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Harine, Alagar Sampath, Venkatraman Mohanapreeya, Janakiraman Pramodha, and Ganapathy Mathangi. "Multiple flavonoid docking studies for checking the anti-diabetic activity of Annona species." World Journal of Biology Pharmacy and Health Sciences 17, no. 3 (2024): 186–91. https://doi.org/10.5281/zenodo.11363042.

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<em>Diabetes mellitus </em>(T2DM) is one of the world’s most prevalent metabolic disorders with a huge demand for both affordable and effective drugs. Apart from conventional drugs a large number of plant products and their secondary metabolites have been found to possess anti-diabetic properties; among these flavonoids have been reported by recent scientific studies to be one of the main functional compounds against T2DM. Hence our main area of interest was exploring the anti-diabetic potential of various flavonoids present in <em>Annona species</em> using multiple flavonoid d

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3

Yasir, Muhammad, Jinyoung Park, Eun-Taek Han, Jin-Hee Han, Won Sun Park, and Wanjoo Chun. "Investigating the Inhibitory Potential of Flavonoids against Aldose Reductase: Insights from Molecular Docking, Dynamics Simulations, and gmx_MMPBSA Analysis." Current Issues in Molecular Biology 46, no. 10 (2024): 11503–18. http://dx.doi.org/10.3390/cimb46100683.

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Diabetes mellitus (DM) is a complex metabolic disorder characterized by chronic hyperglycemia, with aldose reductase playing a critical role in the pathophysiology of diabetic complications. This study aimed to investigate the efficacy of flavonoid compounds as potential aldose reductase inhibitors using a combination of molecular docking and molecular dynamics (MD) simulations. The three-dimensional structures of representative flavonoid compounds were obtained from PubChem, minimized, and docked against aldose reductase using Discovery Studio’s CDocker module. The top 10 compounds Daidzein,

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Khalil, Hany Ezzat, Turki Saeed Aldakheel, Anas AlAhmed, Promise Madu Emeka, and Mahmoud Kandeel. "Anti-proliferative activity of leaves of Launaea capitata Asteraceae: Phytochemical, cytotoxicity and in silico studies." Tropical Journal of Pharmaceutical Research 19, no. 10 (2020): 2129–36. http://dx.doi.org/10.4314/tjpr.v19i10.17.

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Purpose: To investigate the phytochemical contents of Launaea capitata (L. capitate) and its potential cytotoxic activity. Also, to examine its molecular modeling by docking of the isolated compounds.Methods: L. capitata was methanol-extracted and successively fractionated followed by determination of the total phenolic and flavonoid contents. Major constituents were isolated and purified. 3-(4, 5- Dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide (MTT) cytotoxicity assays were conducted for all fractions. In silico studies were conducted using four anticancer target kinases, namely, p

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Fernandes, Adriana de Oliveira, Valéria Vieira Moura Paixão, Yria Jaine Andrade Santos, et al. "Identification of Pharmacophore Groups with Antimalarial Potential in Flavonoids by QSAR-Based Virtual Screening." Drugs and Drug Candidates 4, no. 3 (2025): 33. https://doi.org/10.3390/ddc4030033.

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Background/Objectives: Severe malaria, mainly caused by Plasmodium falciparum, remains a significant therapeutic challenge due to increasing drug resistance and adverse effects. Flavonoids, known for their wide range of bioactivities, offer a promising route for antimalarial drug discovery. The aim of this study was to elucidate key structural features associated with antimalarial activity in flavonoids and to develop accurate, interpretable predictive models. Methods: Curated databases of flavonoid structures and their activity against P. falciparum strains and enzymes were constructed. Molec

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Hao, Jia, Lifeng Han, Yi Zhang, and Tao Wang. "Docking Studies on Potential Mechanisms for Decreasing Insulin Resistance by the Tangzhiqing Herbal Formula." Evidence-Based Complementary and Alternative Medicine 2020 (October 9, 2020): 1–11. http://dx.doi.org/10.1155/2020/1057648.

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Insulin resistance (IR) is considered as one of the principal pathways of type 2 diabetes mellitus pathogenesis and is associated with a series of abnormal signaling pathways. Tangzhiqing (TZQ) herbal formula is a well-known antidiabetic traditional Chinese medicine and has been used to treat type 2 diabetes mellitus and prediabetes for many years in China. We selected 13 natural products as representative compounds of the main active components in TZQ to investigate the interaction of these natural products with key signal proteins associated with IR using two different docking calculations.

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D’Arrigo, Giulia, Eleonora Gianquinto, Giulia Rossetti, Gabriele Cruciani, Stefano Lorenzetti, and Francesca Spyrakis. "Binding of Androgen- and Estrogen-Like Flavonoids to Their Cognate (Non)Nuclear Receptors: A Comparison by Computational Prediction." Molecules 26, no. 6 (2021): 1613. http://dx.doi.org/10.3390/molecules26061613.

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Flavonoids are plant bioactives that are recognized as hormone-like polyphenols because of their similarity to the endogenous sex steroids 17β-estradiol and testosterone, and to their estrogen- and androgen-like activity. Most efforts to verify flavonoid binding to nuclear receptors (NRs) and explain their action have been focused on ERα, while less attention has been paid to other nuclear and non-nuclear membrane androgen and estrogen receptors. Here, we investigate six flavonoids (apigenin, genistein, luteolin, naringenin, quercetin, and resveratrol) that are widely present in fruits and veg

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de Paula, Heberth, Fernanda Souza, Lara Ferreira та ін. "Semisynthetic Flavonoids as GSK-3β Inhibitors: Computational Methods and Enzymatic Assay". Targets 3, № 2 (2025): 13. https://doi.org/10.3390/targets3020013.

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Glycogen synthase kinase-3 beta (GSK-3β) plays a crucial role in multiple cellular processes and is implicated in different types of cancers and neurological disorders, including Alzheimer’s disease. Despite extensive efforts to develop novel GSK-3β inhibitors, the discovery of potent and selective lead compounds remains a challenge. In this study, we evaluated the GSK-3β inhibitory potential of semisynthetic flavonoid derivatives, which exhibited sub-micromolar activity. To gain further insights, we employed molecular docking, molecular dynamics simulations, and pharmacokinetic profile predic

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Yang, Ting, Zichen Yang, Fei Pan та ін. "Construction of an MLR-QSAR Model Based on Dietary Flavonoids and Screening of Natural α-Glucosidase Inhibitors". Foods 11, № 24 (2022): 4046. http://dx.doi.org/10.3390/foods11244046.

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Postprandial hyperglycemia can be reduced by inhibiting α-glucosidase activity. Common α-glucosidase inhibitors such as acarbose may have various side effects. Therefore, it is important to find natural products that are non-toxic and have high α-glucosidase-inhibitory activity. In the present study, a comprehensive computational analysis of 27 dietary flavonoid compounds with α-glucosidase-inhibitory activity was performed. These included flavonoids, flavanones, isoflavonoids, dihydrochalcone, flavan-3-ols, and anthocyanins. Firstly, molecular fingerprint similarity clustering analysis was pe

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Nugraha, Sony Eka. "Exploring the potential of Beta Vulgaris L. Against thrombocytopenia: in vitro, in silico, phytochemicals, and antioxidant analysis." Journal of Medical pharmaceutical and allied sciences 13, no. 2 (2024): 6464–71. http://dx.doi.org/10.55522/jmpas.v13i2.5958.

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The purpose of this study was to assess anti- thrombocytopenia of beetroot extract using both in vitro and in silico methods. Additionally, antioxidant capacity, phenolic content, and flavonoid content of beetroot were determined. The extraction procedure was optimized by reflux method, the extracts obtained were examined to determine the Total Phenolic Content (TPC) and Total Flavonoid Content (TFC) using the Folin-Ciocalteu colorimetric and aluminum chloride methods, respectively. Furthermore, antioxidant capacity was assessed using the DPPH method, while betanin concentration was determined

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Silpa, Vijayan* Dr. Merlin N. J. Aiswarya Nair Shaiju Dharan. "Computer Simulation and Molecular Docking Studies of Natural Compoundschrysin, Morin and Luteolin for Neuroprotective Activity." International Journal of Pharmaceutical Sciences 2, no. 12 (2024): 1555–60. https://doi.org/10.5281/zenodo.14410763.

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Computer simulation studies are one of the essential stage in the novel drug development process.  Insilico molecular docking studies are proved to be the best tool used to investigate the complementarity and level of interaction at the molecular level between the compound of natural or synthetic origin and a potential target.  Chrysin, Morin and Luteolin are naturally occurring flavonoid compounds. These are polyphenolic compounds found as integral components of the human diet and widely distributed in plants, unicellular organisms, algae, bacteria, invertebrates, and vertebrates. T

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Zeng, Xin-Xin, Liang Wang, Ming-Yu Wang та ін. "BuZhong YiQi Formula Alleviates Postprandial Hyperglycemia in T2DM Rats by Inhibiting α-Amylase and α-Glucosidase In Vitro and In Vivo". Pharmaceuticals 18, № 2 (2025): 201. https://doi.org/10.3390/ph18020201.

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Background/Objectives: BuZhong YiQi Formula (BZYQF) can alleviate type 2 diabetes mellitus (T2DM). However, its efficacy in managing postprandial hyperglycemia in T2DM needs to be further confirmed, and its underlying mechanism and pharmacodynamic material basis have not been sufficiently investigated. Methods: A T2DM rat model was induced to measure postprandial glycemic responses following glucose and starch ingestion. In vitro assays of enzymatic inhibition and the kinetic mode were performed to evaluate the inhibitory effect of BZYQF on α-amylase and α-glucosidase activities. The main cons

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Zarmouh, Najla O., Samia S. Messeha, Nelly Mateeva, et al. "The Antiproliferative Effects of Flavonoid MAO Inhibitors on Prostate Cancer Cells." Molecules 25, no. 9 (2020): 2257. http://dx.doi.org/10.3390/molecules25092257.

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Prostate cancer (PCa) patients commonly experience clinical depression. Recent reports indicated that monoamine oxidase-A (MAO-A) levels elevate in PCa, and antidepressant MAO-Is show anti-PCa properties. In this work, we aimed to find potential drugs for PCa patients suffering from depression by establishing novel anti-PCa reversible monoamine oxidase-A inhibitors (MAO-AIs/RIMA); with an endeavor to understand their mechanism of action. In this investigation, twenty synthesized flavonoid derivatives, defined as KKR compounds were screened for their inhibitory potentials against human MAO-A an

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Putri, Safira Raissa Dwi, Irda Bella, Siti Khaerunnisa, Nurlaili Susanti та Arifa Mustika. "In Silico Analysis Effect of Potential Antidiabetic from Dandang Gendis Extract on Aldose Reductase, Glucokinase, and GSK3β for Type 2 Diabetes Mellitus". Current Internal Medicine Research and Practice Surabaya Journal 4, № 1 (2023): 10–19. http://dx.doi.org/10.20473/cimrj.v4i1.42288.

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Introduction: Diabetes mellitus is a metabolic disease characterized by hyperglycemia. Various epidemiological studies have shown a trend of increasing incidence and prevalence of diabetes mellitus in various parts of the world. Therefore, diabetes mellitus is currently a global health threat. Dandang gendis (Clinacanthus nutans) is a widely used plant as a traditional herbal treatment in Indonesia, and it has been proven that the ethanol extract of dandang gendis leaves shows an antidiabetic effect. This research aims to determine the compatibility among the flavonoid compounds in C. nutans w

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Pujala, Shivakrishna, та Mamidala Estari. "Molecular Docking Analysis of Flavonoid Compounds with C. igneus for the Identification of Potential Effective α-amylase Inhibitors". High Technology Letters 28, № 12 (2022): 768–78. https://doi.org/10.5281/zenodo.7471102.

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<strong>Abstract</strong> Introduction:Diabetes mellitus is a group of metabolic disease characterized by hyperglycemia resulting from fault in insulin secretion, insulin action or both. most effective treatment for type 2 diabetes is the control of postprandial hyperglycemia after a meal. stabilization of blood glucose is necessary for diabetic patients, because it prevents hyperglycemia and the complexity associated with diabetes. Objective: The objective of this study is to evaluate the in silico activities of Costus igneusflavonoids on α-amylase. Methods: Human Pancreatic Alpha-Amyla

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Yu, Xiang, Peng Zhang, Kai Tang, et al. "Network Pharmacology Integrated with Molecular Docking Explores the Mechanisms of Naringin against Osteoporotic Fracture by Regulating Oxidative Stress." Evidence-Based Complementary and Alternative Medicine 2021 (September 20, 2021): 1–12. http://dx.doi.org/10.1155/2021/6421122.

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Naringin (NG), as the most abundant component of Drynariae Rhizoma (Chinese name: Gusuibu), has been proved to be an antioxidant flavonoid on promoting osteoporotic fracture (OF) healing, but relevant research is scanty on the underlying mechanisms. We adopted target prediction, protein-protein interaction (PPI) analysis, Gene Ontology (GO) analysis, Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis, and molecular docking to establish a system pharmacology database of NG against OF. Totally 105 targets of naringin were obtained, including 26 common targets with OF. A total of 415 entries

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Plekratoke, Kusawadee, Pornthip Waiwut, Chavi Yenjai, et al. "Multi-Target Actions of Flavonoid Derivatives from Mesua ferrea Linn Flower against Alzheimer’s disease Pathogenesis." Biomedical Sciences and Clinical Medicine 62, no. 4 (2023): 169–80. http://dx.doi.org/10.12982/bscm.2023.17.

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OBJECTIVE Kaempferol-3-O-rhamnoside (compound 1) and quercetin- 3-O-rhamnoside (compound 2), two flavonoids isolated from Mesua ferrea L. flowers, were examined for their activities related Alzheimer’s disease (AD) pathogenesis including antioxidant, acetylcholinesterase (AChE) inhibition, anti-beta amyloid (Ab) aggregation and neuroprotection. METHODS The two flavonoids were isolated from M. ferrea L. flowers using the column chromatography technique. Both compounds were evaluated for their effects on AD pathogenesis, including antioxidant action by ABTS assay, AChE inhibition by Ellman’s met

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Tran, Thai-Son, Minh-Tri Le, Thi-Cam-Vi Nguyen, The-Huan Tran, Thanh-Dao Tran, and Khac-Minh Thai. "Synthesis, In Silico and In Vitro Evaluation for Acetylcholinesterase and BACE-1 Inhibitory Activity of Some N-Substituted-4-Phenothiazine-Chalcones." Molecules 25, no. 17 (2020): 3916. http://dx.doi.org/10.3390/molecules25173916.

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Acetylcholinesterase (AChE) and beta-secretase (BACE-1) are two attractive targets in the discovery of novel substances that could control multiple aspects of Alzheimer’s disease (AD). Chalcones are the flavonoid derivatives with diverse bioactivities, including AChE and BACE-1 inhibition. In this study, a series of N-substituted-4-phenothiazine-chalcones was synthesized and tested for AChE and BACE-1 inhibitory activities. In silico models, including two-dimensional quantitative structure–activity relationship (2D-QSAR) for AChE and BACE-1 inhibitors, and molecular docking investigation, were

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Nutho, Bodee, Wasinee Khuntawee, Chompoonut Rungnim та ін. "Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes". Beilstein Journal of Organic Chemistry 10 (27 листопада 2014): 2789–99. http://dx.doi.org/10.3762/bjoc.10.296.

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In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nano-pore of β-cyclodextrin (β-CD) at the molecular level using various theoretical approaches: molecular docking, molecular dynamics (MD) simulations and binding free energy calculations. The molecular docking suggested four possible fisetin orientations in the cavity through its chromone or phenyl ring with two different geometries of fisetin due to the rotatable bond between the two rings. From the multiple MD results, the phenyl ring of fisetin favours its inclusi

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Li, Xiaodong, Xin Qi, Yincang Wang, et al. "Mechanistic Insights into the Anti-Osteoporotic Effects of Naringin via Network Pharmacology and Molecular Docking Studies." Journal of Biomedical Research & Environmental Sciences 5, no. 8 (2024): 880–95. http://dx.doi.org/10.37871/jbres1967.

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Background: Naringin, a natural flavonoid prevalent in citrus fruits, is known for its antioxidant, anti-inflammatory, and antitumor properties. Recent studies suggest its potential influence on bone metabolism, proposing it as an anti-osteoporotic agent. However, specific mechanisms of action remain unclear. Objective: This study aimed to validate the anti-osteoporotic effects of naringin by combining network pharmacology analysis and molecular docking validation. Methods: Employing network pharmacology and molecular docking, we constructed an analysis framework for "Naringin-Targets-GO and K

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Ban, Zhaonan, Hao Qin, Andrew J. Mitchell, et al. "Noncatalytic chalcone isomerase-fold proteins in Humulus lupulus are auxiliary components in prenylated flavonoid biosynthesis." Proceedings of the National Academy of Sciences 115, no. 22 (2018): E5223—E5232. http://dx.doi.org/10.1073/pnas.1802223115.

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Xanthohumol (XN) and demethylxanthohumol (DMX) are specialized prenylated chalconoids with multiple pharmaceutical applications that accumulate to high levels in the glandular trichomes of hops (Humulus lupulus L.). Although all structural enzymes in the XN pathway have been functionally identified, biochemical mechanisms underlying highly efficient production of XN have not been fully resolved. In this study, we characterized two noncatalytic chalcone isomerase (CHI)-like proteins (designated as HlCHIL1 and HlCHIL2) using engineered yeast harboring all genes required for DMX production. HlCHI

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Ling, Junjun, Yuhong Wang, Lihai Ma, Aoshuang Chang, Lingzhan Meng, and Liang Zhang. "Exploration of Potential Targets and Mechanisms of Fisetin in the Treatment of Non-Small-Cell Lung Carcinoma via Network Pharmacology and In Vitro Validation." Evidence-Based Complementary and Alternative Medicine 2022 (June 13, 2022): 1–9. http://dx.doi.org/10.1155/2022/2383527.

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Purpose. The morbidity and fatality rates of non-small-cell lung cancer (NSCLC) were high, although a combination of multiple treatments was used. Fisetin, a small flavonoid compound, had shown anticancer activities. Thus, we aimed at exploring the mechanisms of Fisetin in the treatment of NSCLC. Methods. TCMSP and Swiss target tools were used to screen the targets of Fisetin, and GeneCards was used to collect the genes related to NSCLC. The genes common to Fisetin and NSCLC were obtained by Venn analysis, whose possible functions were further annotated. A “Compound-Target-Disease” network was

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Lin, Chingju, Fuu-Jen Tsai, Yuan-Man Hsu, et al. "Study of Baicalin toward COVID-19 Treatment: In silico Target Analysis and in vitro Inhibitory Effects on SARS-CoV-2 Proteases." Biomedicine Hub 6, no. 3 (2021): 122–37. http://dx.doi.org/10.1159/000519564.

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Negative impacts of COVID-19 on human health and economic and social activities urge scientists to develop effective treatments. Baicalin is a natural flavonoid, extracted from a traditional medicinal plant, previously reported with anti-inflammatory activity. In this study, we used pharmacophore fitting and molecular docking to screen and determine docking patterns and the binding affinity of baicalin on 3 major targets of SARS-CoV-2 (3-chymotrypsin-like cysteine protease [3CLpro], papain-like protease [PLpro], and RNA-dependent RNA polymerase). The obtained data revealed that baicalin has hi

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Lismayana Hansur, Nurmasita, Paisal, and Sandy Vitria Kurniawan. "<b>Analisis In Silico Interaksi antara Interferon Beta dengan Senyawa Turunan Flavonoid dan Terpenoid dari Bunga Carthamus tinctorius</b>." MEDICINUS 38, no. 6 (2025): 27–35. https://doi.org/10.56951/nej0dw97.

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Background: Kasumba turatea (Carthamus tinctorius) has long been empirically used by the people of South Sulawesi as a traditional medicine for diseases caused by viral infections. This plant is known to contain compounds such as thymol, carvacrol, carthamon, chalcone, and linalool, which have potential immunomodulatory activity, including relevance to multiple sclerosis. One of the immune mechanisms which play a role is interferon beta (IFN-β), whose function is influenced by β-glucan, which can enhance IFN-β expression. Objective: This study aims to explore the interaction between thymol, ca

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Torunoğlu, Emine İncilay, and Turan Akdağ. "Investigation of biological interactions in Euphorbia rigida extract using molecular docking." International Journal of Secondary Metabolite 12, no. 2 (2025): 271–88. https://doi.org/10.21448/ijsm.1537429.

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In this study, the antioxidant activity, phenolic content, and antimicrobial properties of Euphorbia rigida aerial parts methanol extract were investigated. The extract demonstrated significant antioxidant activity with a DPPH radical scavenging activity IC50 value of 919.46 µg/mL. The iron chelating activity was characterised by an IC50 value of 4.24 mg/mL, with total phenolic content measured at 11.96 mg GAE/g extract DW and total flavonoid content at 26.83 mg QE/g extract DW. The antimicrobial evaluation compared the E. rigida aerial parts methanol extract to standard drugs such as Ampicill

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Wani, Tanveer A., Ahmed H. Bakheit, Seema Zargar, Arwa Ishaq A. Khayyat, and Abdulrahman A. Al-Majed. "Influence of Rutin, Sinapic Acid, and Naringenin on Binding of Tyrosine Kinase Inhibitor Erlotinib to Bovine Serum Albumin Using Analytical Techniques Along with Computational Approach." Applied Sciences 12, no. 7 (2022): 3575. http://dx.doi.org/10.3390/app12073575.

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Flavonoid-containing food supplements are widely used as antioxidants, and the continuous use of these supplements with other drugs can lead to clinically significant interactions between these and other drugs. The medications in systemic circulation are mainly transported by serum albumin, a major transport protein. This study evaluated the interactions of rutin (RUT), naringenin (NAR), and sinapic acid (SIN) with the most abundant transport protein, bovine serum albumin (BSA), and the anticancer drug, the tyrosine kinase inhibitor Erlotinib (ETB), using various analytical methods. Interactio

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Zhang, Peng, Hongxin Zhao, Xiangping Xia, et al. "Network pharmacology and molecular-docking-based strategy to explore the potential mechanism of salidroside-inhibited oxidative stress in retinal ganglion cell." PLOS ONE 19, no. 7 (2024): e0305343. http://dx.doi.org/10.1371/journal.pone.0305343.

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Background Salidroside (SAL), the main component of Rhodiola rosea extract, is a flavonoid with biological activities, such as antioxidative stress, anti-inflammatory, and hypolipidemic. In this study, the potential therapeutic targets and mechanisms of SAL against oxidative stress in retinal ganglion cells (RGCs) were investigated on the basis of in-vitro experiments, network pharmacology, and molecular docking techniques. Methods RGC oxidative stress models were constructed, and cell activity, reactive oxygen species (ROS), and apoptosis levels were examined for differences. The genes corres

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Wu, Lingfeng, Yufeng Liu, Yin Qin, Lu Wang, and Zhenqiang Wu. "HPLC-ESI-qTOF-MS/MS Characterization, Antioxidant Activities and Inhibitory Ability of Digestive Enzymes with Molecular Docking Analysis of Various Parts of Raspberry (Rubus ideaus L.)." Antioxidants 8, no. 8 (2019): 274. http://dx.doi.org/10.3390/antiox8080274.

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The anti-oxidative phenolic compounds in plant extracts possess multiple pharmacological functions. However, the phenolic characterization and in vitro bio-activities in various parts of raspberry (Rubus idaeus L.) have not been investigated systematically. In the present study, the phenolic profiles of leaves (LE), fruit pulp (FPE), and seed extracts (SE) in raspberry were analyzed by HR-HPLC-ESI-qTOF-MS/MS method, and their antioxidant activities and digestive enzymes inhibitory abilities were also investigated. The molecular docking analysis was used to delineate their inhibition mechanisms

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Hofer, Stefanie, Simon Geisler, Rebecca Lisandrelli, et al. "Pharmacological Targets of Kaempferol Within Inflammatory Pathways—A Hint Towards the Central Role of Tryptophan Metabolism." Antioxidants 9, no. 2 (2020): 180. http://dx.doi.org/10.3390/antiox9020180.

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The flavonoid kaempferol is almost ubiquitously contained in edible and medicinal plants and exerts a broad range of interesting pharmacological activities. Interactions with central inflammatory processes can be exploited to treat or attenuate symptoms of disorders associated with chronic immune activation during infections, malignancies, and neurodegenerative or cardiovascular disorders. Many drugs, phytochemicals, and nutritional components target the catabolism of the essential amino acid tryptophan by indoleamine 2,3-dioxygenase 1 (IDO-1) for immunomodulation. We studied the effects of ka

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Li, Yan-Qing, Megumi Murakami, Yang-Hui Huang, et al. "Hydroxygenkwanin Improves the Efficacy of Cytotoxic Drugs in ABCG2-Overexpressing Multidrug-Resistant Cancer Cells." International Journal of Molecular Sciences 23, no. 21 (2022): 12763. http://dx.doi.org/10.3390/ijms232112763.

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Hydroxygenkwanin, a flavonoid isolated from the leaves of the Daphne genkwa plant, is known to have pharmacological properties; however, its modulatory effect on multidrug resistance, which is (MDR) mediated by ATP-binding cassette (ABC) drug transporters, has not been investigated. In this study, we examine the interaction between hydroxygenkwanin, ABCB1, and ABCG2, which are two of the most well-characterized ABC transporters known to contribute to clinical MDR in cancer patients. Hydroxygenkwanin is not an efflux substrate of either ABCB1 or ABCG2. We discovered that, in a concentration-dep

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Nisar, Rabia, Saeed Ahmad, Kashif-ur-Rehman Khan, et al. "Metabolic Profiling by GC-MS, In Vitro Biological Potential, and In Silico Molecular Docking Studies of Verbena officinalis." Molecules 27, no. 19 (2022): 6685. http://dx.doi.org/10.3390/molecules27196685.

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Verbena officinalis L. is a traditionally important medicinal herb that has a rich source of bioactive phytoconstituents with biological benefits. The objective of this study was to assess the metabolic profile and in vitro biological potential of V. officinalis. The bioactive phytoconstituents were evaluated by preliminary phytochemical studies, estimation of polyphenolic contents, and gas chromatography-mass spectrometry (GC-MS) analysis of all fractions (crude methanolic, n-hexane, ethyl acetate, and n-butanol) of V. officinalis. The biological investigation was performed by different assay

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Hu, Xiaoping, Yuting Chen, Jincheng Dai, Linling Yao, and Lu Wang. "Rhodomyrtus tomentosa Fruits in Two Ripening Stages: Chemical Compositions, Antioxidant Capacity and Digestive Enzymes Inhibitory Activity." Antioxidants 11, no. 7 (2022): 1390. http://dx.doi.org/10.3390/antiox11071390.

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Rhodomyrtus tomentosa fruit (RTF) has been known as a food source with multiple health-care components. In this work, nutrition characteristics, free and bound phenolic profiles, antioxidant properties in vitro and digestive enzymes inhibitory activities of un-fully mature RTF (UM-RTF) and fully mature RTF (FM-RTF) were evaluated for the first time. Results verified that high levels of energy, ascorbic acid, organic acids and total phenolics were observed in FM-RTF. Moreover, FM-RTF had significant higher total phenolic content (TPC), but significantly lower total flavonoid content (TFC) than

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Jingrui, Liu, Tang Jiaxin, Luo Jinlan, and Xu Xizhen. "Network Pharmacology Reveals Potential Targets and Mechanisms of Luteolin in Treating Small Vessel Vasculitis." Current Topics in Nutraceutical Research 22, no. 2 (2024): 569–74. http://dx.doi.org/10.37290/ctnr2641-452x.22:569-574.

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Small vessel vasculitis encompasses various inflammations in blood vessels, with IgA vasculitis and antineutrophil cytoplasmic antibody-associated vasculitis being prominent types. Luteolin, a natural flavonoid found in diverse flora, displays notable anti-inflammatory properties, suggesting its therapeutic potential for inflammatory conditions. The study aims to scrutinize the plausible mechanism by which luteolin functions as a remedial entity for small vessel vasculitis. The study employed network pharmacology methods to investigate the potential therapeutic mechanisms of luteolin for small

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Khursheed, Anjum, Saeed Ahmad, Kashif-ur-Rehman Khan, et al. "Efficacy of Phytochemicals Derived from Roots of Rondeletia odorata as Antioxidant, Antiulcer, Diuretic, Skin Brightening and Hemolytic Agents—A Comprehensive Biochemical and In Silico Study." Molecules 27, no. 13 (2022): 4204. http://dx.doi.org/10.3390/molecules27134204.

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Roots of Rondeletia odorata are a rich source of phytochemicals with high antioxidant potential and thus may possess health benefits. This study used the LC-MS technique to identify phytoconstituents in R. odorata roots extract/fractions. Results revealed that n-butanol fraction and ethanolic extract contained total phenolic and flavonoid contents with values of 155.64 ± 0.66 mgGAE/g DE and 194.94 ± 0.98 mgQE/g DE, respectively. Significant potential of antioxidants was observed by DPPH, CUPRAC and FRAP methods while the ABTS method showed moderate antioxidant potential. Maximum % inhibition f

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Maradesha, Tejaswini, Shashank M. Patil, Bhaskar Phanindra, et al. "Multiprotein Inhibitory Effect of Dietary Polyphenol Rutin from Whole Green Jackfruit Flour Targeting Different Stages of Diabetes Mellitus: Defining a Bio-Computational Stratagem." Separations 9, no. 9 (2022): 262. http://dx.doi.org/10.3390/separations9090262.

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The anti-diabetic potential of whole unripe jackfruit (peel with pulp, flake, and seed) was investigated using inhibitory assays for α-glucosidase, α-amylase, aldose reductase, and glycation at multiple stages. Using activity-guided repeated fractionation on a silica gel column chromatography, dietary flavonoid rutin with potent antihyperglycemic activity was extracted from the methanol extract of whole jackfruit flour (MJ). Rutin was found to inhibit both α-glucosidase (IC50: 7.86 µg/mL) and α-amylase (IC50: 22.00 µg/mL) in a competitive manner of inhibition with low Ki values. In addition, i

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Tuz-Zohura, Fatema, Abu R. Md Shawon, Md Maruf Hasan, Abdullah Aeyas, Faisal I. Chowdhury, and Mayeen U. Khandaker. "In-silico approach to designing effective antiviral drugs against SARS-CoV-2 and SARS-CoV-1 from reported phytochemicals: a quality improvement study." Annals of Medicine & Surgery 85, no. 7 (2023): 3446–60. http://dx.doi.org/10.1097/ms9.0000000000000839.

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Computer-aided drug design by molecular docking, statistical analysis like multiple linear regression (MLR), principal component analysis (PCA), and molecular dynamics studies can emerge as an efficient approach to designing promising core scaffolds for coronavirus medication. The main protease [3-chymotrypsin-like protease (3CLpro)] of severe acute respiratory syndrome coronavirus (SARS-CoV)-1 and SARS-CoV-2 is one of the critical targets for designing and developing broad-spectrum antiviral therapeutic drugs. The main objective of this study was to investigate potential phytochemicals agains

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Wang, Fei, Yuanzhi Jian, Fangzhi Xia, Liangchun Kuo, and Junbo Wang. "Dihydromyricetin May Attenuate Skin Aging as a RAGE Inhibitor." Nutrients 17, no. 11 (2025): 1862. https://doi.org/10.3390/nu17111862.

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Background/Objectives: Dihydromyricetin (DHM), a flavonoid with abundant natural sources, potent bioactivity, and high safety, holds promise for translational applications, particularly in mitigating skin aging. However, its role and underlying mechanisms in counteracting skin aging induced by advanced glycation end products (AGEs) remain unclear. Methods: Eight-week-old male Sprague-Dawley (SD) rats were subcutaneously injected with 500 mg/kg D-galactose and administered DHM via gavage for 11 weeks. Additionally, senescent human skin fibroblasts (HFF-1) induced by AGEs were used for further i

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Nallappan, Devi, Agustine Nengsih Fauzi, Balam Satheesh Krishna, et al. "Green Biosynthesis, Antioxidant, Antibacterial, and Anticancer Activities of Silver Nanoparticles of Luffa acutangula Leaf Extract." BioMed Research International 2021 (September 29, 2021): 1–28. http://dx.doi.org/10.1155/2021/5125681.

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Studies on green biosynthesis of newly engineered nanoparticles for their prominent medicinal applications are being the torch-bearing concerns of the state-of-the-art research strategies. In this concern, we have engineered the biosynthesized Luffa acutangula silver nanoparticles of flavonoid O-glycosides in the anisotropic form isolated from aqueous leave extracts of Luffa acutangula, a popular traditional and ayurvedic plant in south-east Asian countries. These were structurally confirmed by Ultraviolet-visible (UV-Vis), Fourier transform infrared spectroscopy accessed with attenuated total

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Maugeri, Alessandro, Caterina Russo, Giuseppe Tancredi Patanè та ін. "Vicenin-2 Hinders Pro-Inflammatory Response via Targeting the CaMKKβ-AMPK-SIRT1 Axis in Lipopolysaccharide-Stressed THP-1 Cells". International Journal of Molecular Sciences 26, № 5 (2025): 2077. https://doi.org/10.3390/ijms26052077.

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Plant secondary metabolites are known to be valuable agents to hamper inflammation owing to their multiple mechanisms of action. This study investigates the molecular mechanisms underlying the anti-inflammatory effects of vicenin-2 in lipopolysaccharide (LPS)-stressed THP-1 cells. After ascertaining the safety of vicenin-2 in our in vitro model, we assessed the anti-inflammatory potential of this flavonoid. Indeed, it counteracted the increase of tumor necrosis factor (TNF)-α, interleukin (IL)-1β, and IL-6 levels, as well as the overexpression of both inducible nitric oxide synthase (iNOS) and

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Xu, Qixia, Zi Li, Zhirui Jiang, Judith Campisi, and Yu Sun. "Abstract 2963: Dihydromyricetin is a senomorphic agent to promote therapeutic outcome of age-related conditions including cancer and Alzheimer's disease." Cancer Research 84, no. 6_Supplement (2024): 2963. http://dx.doi.org/10.1158/1538-7445.am2024-2963.

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Abstract Aging is characterized by a progressive decline of organ function and gradual rise of susceptibility to multiple chronic disorders, with cancer being a primary cause of human morbidity and mortality worldwide. Cellular senescence represents a state of permanent cell cycle arrest and contributes to chronological aging and age-related diseases including Alzheimer's disease (AD), mainly through development of a distinct secretome termed the senescence-associated secretory phenotype (SASP). By screening a natural medicinal agent library, we noticed Rattan tea extract (RTE) has a prominent

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Yelwantge, Vijaykumar, and Vivek Chauhan. "Phytochemical Characterization, In-Vitro Antioxidant Activity, and Molecular Docking of Quercetin, Rutin and Apigenin." Journal of Drug Delivery and Therapeutics 15, no. 4 (2025): 59–71. https://doi.org/10.22270/jddt.v15i4.7082.

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This study investigates the phytochemical characterization, in-vitro antioxidant activity, and molecular docking of natural flavonoids like Quercetin, Rutin, and Apigenin. FTIR analysis showed that each component possesses hydroxyl and carbonyl groups through the identification of specific functional groups that confirmed their structural nature. The results from phytochemical screening confirmed the presence of tannins and phenolics but also confirmed both flavonoids and flavanol glycosides and these findings were validated by fluorescence analysis. The total phenolic content analysis showed

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Tu, Bao, Zhi-Feng Chen, Zhi-Juan Liu, Rong-Rong Li, Yu Ouyang, and Yan-Jun Hu. "Study of the structure-activity relationship of flavonoids based on their interaction with human serum albumin." RSC Advances 5, no. 89 (2015): 73290–300. http://dx.doi.org/10.1039/c5ra12824b.

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The influence of functional groups on the interaction has been studied detailed here; fluorescence quenching degrees and the conformation change are considered through multiple methods; molecular docking has been introduced to verify related results.

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Ajmer Singh Grewal, Neelam Sharma, Sukhbir Singh, and Sandeep Arora. "Molecular Docking Studies of Phenolic Compounds from Syzygium cumini with Multiple Targets of Type 2 Diabetes." Journal of Pharmaceutical Technology, Research and Management 6, no. 2 (2018): 125–33. http://dx.doi.org/10.15415/jptrm.2018.62009.

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Treatment of type 2 diabetes without any side effects is still a challenge to the medical system. This leads to increasing demand for natural products with antidiabetic activity with fewer side effects. Syzygium cumini is a traditional herbal medicinal plant and is reported to possess a variety of pharmacological actions. It contains various types of chemical constituents including terpenoids, tannins, anthocyanins, flavonoids and other phenolic compounds. Some flavonoids and other phenolic compounds from S. cumini were reported in literature to have type 2 antidiabetic potential. The main obj

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Mamidala, Estari. "Molecular Docking Studies of Flavone Derivatives as Inhibitors of RdRP Nora Virus: Computational Insights and Binding Affinity Analysis." Biolife 13, no. 2 (2025): 1–8. https://doi.org/10.5281/zenodo.15529856.

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<strong>ABSTRACT</strong> Human viruses with high mutation rates, such as the Nora Virus, pose significant challenges in biomedical research and antiviral drug development, necessitating the exploration of novel therapeutic strategies. The Nora Virus, classified under the genus Phlebovirus within the family Bunyaviridae, relies on RNA-dependent RNA polymerase (RdRP) for viral RNA replication, making RdRP a crucial target for antiviral intervention. In this study, we employed computational approaches, including molecular docking and molecular dynamics simulations, to investigate the inhibitory

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Dhananjayan, Karthik. "Molecular Docking Study Characterization of Rare Flavonoids at the Nac-Binding Site of the First Bromodomain of BRD4 (BRD4 BD1)." Journal of Cancer Research 2015 (March 22, 2015): 1–15. http://dx.doi.org/10.1155/2015/762716.

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ε-N-Acetylation of lysine residues (Kac) is one of the most frequently occurring posttranslational modifications (PTMs) which control gene transcription and a vast array of diverse cellular functions. Bromodomains are epigenetic regulators involved in posttranslational modification. In silico docking studies were carried out to evaluate the binding potential of selected rare flavonoids on to Nac binding site of BD1 domain of BRD4 BET family proteins. Rare flavonoids like 3-O-acetylpinobanksin, naringenin triacetate, and kaempferol tetraacetate were found to occupy the WPF shelf and at the same

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Agrawal, Pawan K., Chandan Agrawal, and Gerald Blunden. "Pharmacological Significance of Hesperidin and Hesperetin, Two Citrus Flavonoids, as Promising Antiviral Compounds for Prophylaxis Against and Combating COVID-19." Natural Product Communications 16, no. 10 (2021): 1934578X2110425. http://dx.doi.org/10.1177/1934578x211042540.

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Hesperidin and hesperetin are flavonoids that are abundantly present as constituents of citrus fruits. These compounds have attracted attention as several computational methods, mostly docking studies, have shown that hesperidin may bind to multiple regions of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) (spike protein, angiotensin-converting enzyme 2, and proteases). Hesperidin has a low binding energy, both with the SARS-CoV-2 “spike” protein responsible for internalization, and also with the “PLpro” and “Mpro” responsible for transforming the early proteins of the virus into

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Elwekeel, Ahlam, Dalia El Amir, Enas I. A. Mohamed, Elham Amin, Marwa H. A. Hassan та Mohamed A. Zaki. "Characterization of Possible α-Glucosidase Inhibitors from Trigonella stellata Extract Using LC–MS and In Silico Molecular Docking". Plants 11, № 2 (2022): 208. http://dx.doi.org/10.3390/plants11020208.

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The current study accentuates the significance of performing the multiplex approach of LC-HRESIMS, biological activity, and docking studies in drug discovery, taking into consideration a review of the literature. In this regard, the investigation of antioxidant and cytotoxic activities of Trigonella stellata collected from the Egyptian desert revealed a significant antioxidant capacity using DPPH with IC50 = 656.9 µg/mL and a moderate cytotoxicity against HepG2, MCF7, and CACO2, with IC50 values of 53.3, 48.3, and 55.8 µg/mL, respectively. The evaluation of total phenolic and flavonoid content

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Hussain, Munawar, Zaheer Ahmed, Shamsun N. Khan та ін. "α-Glucosidase Inhibition and Docking Studies of 5-Deoxyflavonols and Dihydroflavonols Isolated from Abutilon pakistanicum". Current Organic Chemistry 23, № 17 (2019): 1857–66. http://dx.doi.org/10.2174/1385272823666191001224741.

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Three new 5-deoxyflavonoid and dihydroflavonoids 2, 3 and 4 have been isolated from the methanolic extract of Abutioln pakistanicum aerial parts, for which structures were elucidated explicitly by extensive MS- and NMR-experiments. In addition to these, 3,7,4′-trihydroxy-3′-methoxy flavonol (1) is reported for the first time from Abutioln pakistanicum. Compound 2 and 4 are p-coumaric acid esters while compounds 2–4 exhibited α-glucosidase inhibitory activity. Docking studies indicated that the ability of flavonoids 2, 3 and 4 to form multiple hydrogen bonds with catalytically important residue

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Bora, Alina, Liliana Pacureanu, and Luminita Crisan. "In Silico Study of Some Natural Flavonoids as Potential Agents against COVID-19: Preliminary Results." Chemistry Proceedings 3, no. 1 (2020): 25. http://dx.doi.org/10.3390/ecsoc-24-08343.

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Flavonoids, widely distributed in fruits, vegetables, and medicinal herbs, are compounds with multiple biological benefits to human health from anti-inflammatory, antioxidant, anticancer, antibacterial to antiviral activity. Coronavirus disease 2019 (COVID-19), a serious concern in the world today, is a respiratory tract disease involving moderate to severe symptoms of pneumonia, with a major incidence in older people and patients having chronic diseases. This emergency health situation led us to evaluate the possible use of natural products to prevent respiratory diseases. The present study a

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MA, Funing, Jorge Luis Gutierrez-Pajares, Dongmei HUANG, Yi XU, Bin WU, and Shun SONG. "Identification of breast cancer molecular targets interacting with molecules present in the fruits of Antidesma bunius: In silico network pharmacology - based analysis." TAYACAJA 4, no. 2 (2021): 47–58. http://dx.doi.org/10.46908/tayacaja.v4i2.171.

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The fruit of Antidesma bunius has both medicinal and edible properties. In previous studies, the fruit extract of A. bunius showed anti-proliferation activity on breast cancer cells, but its functional components and anti-tumor mechanism are still unclear. In this research, the main active components of A. bunius fruits (detected by UHPLC-MS/MS) and the corresponding targets were analyzed by network pharmacology method, and its interactions were verified by molecular docking to explore the possible tumor suppressor mechanisms. A total of 24 active chemical components were screened from fruits

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