Molecular docking studies, DFT, and ADMET calculations of some flavonoids and their characteristic structural features involved in inhibition of pro-inflammatory enzymes

Natural Product Research, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 11

Published: July 24, 2024

Inflammation is an immune system response triggered by pathogens, damaged cells, or stimuli. Some regulatory enzymes, such as phosphodiesterase, hyaluronidase, collagenase, and lipoxygenase, play essential role in the inflammatory process. Polyphenolic compounds, flavonoids, are active suppressors of cytokines, modulators transcription factors, inflammation-related pathways. A set flavonoid structures was screened docked against inflammation pathway enzymes. Amentoflavone has been shown to cause interactions with phosphodiesterase while Bilobetin Silibinin demonstrated increase binding energy collagenase The retrieved compounds from docking study were subjected DFT theory. results showed that LUMO orbital located on part. thermochemical parameters indicated more stable than other compounds. ADMET profile predicted can be used orally among introduced a promising anti-inflammatory agent demonstrating inhibitory properties.

Language: Английский

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Evaluation of the Antiproliferative Potential of Yellow Jaboticaba (Myrciaria glazioviana) Extracts Against Human Cervical Cancer (HeLa cells line) and the Analysis of Their Chemical Composition by HPLC‐HRESIMS

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: 21(5)

Published: March 12, 2024

Abstract Cervical cancer is a specific type of that affects women around the world, with an incidence 604 thousand new cases per year and 341 deaths. There high demand for effective antineoplastic drugs few side effects. In this sense, recent research highlights potential compounds natural origin in treating preventing different types cancer. Myrciaria glazioviana Brazilian native species belonging to Myrtaceae family, which has previously described biological activities such as antimicrobial, anti‐inflammatory, antioxidant properties. This study aims evaluate anticancer activity dichloromethane extract (MGD) ethyl acetate (MGA) M. leaves against human cervical cell line (HeLa), well identify their bioactive compounds. Using HPLC‐HRESIMS technique, ten were characterized both samples: quinic acid, ellagic Tri‐O‐methyl two derivatives Tetra‐O‐methyl flavellagic quercetrin, Di‐O‐methyl three pentamethyl coruleoellagic acid. Through MTT assays using HeLa cells NIH/3T3 cells, it was observed MGD MGA selective tumor IC 50 values 24.31 12.62 μg/mL, respectively. The samples induced death by apoptosis, evidenced activation caspases 3/7, shrinkage, pyknotic nuclei. Both also able inhibit migration after 24 hours treatment, indicating antimetastatic effect. Therefore, present antiproliferative antimigratory cells.

Language: Английский

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Estimating Anticancer Effects of Yohimbine in DMBA‐Induced Oral Carcinogenesis Hamster Model: Utilizing Biochemical and Immunohistochemical Techniques

Cell Biochemistry and Function, Journal Year: 2024, Volume and Issue: 42(7)

Published: Oct. 1, 2024

ABSTRACT Yohimbine is a potent bioactive indole alkaloid, isolated from variety of biological sources and has long been used as natural stimulant aphrodisiac, particularly to treat erectile dysfunction. However, some literature also points toward its anticancer effect in different experimental models. The current study aimed address clinical concern on the therapeutic utilization yohimbine repurposed drug. We employed 7,12‐dimethylbenz[a]anthracene (DMBA)‐induced hamster buccal pouch carcinogenesis model juxtaposed with biochemical investigation several detoxification antioxidant markers, such Cyt p450, b5, thiobarbituric acid reactive substance (TBARS), glutathione (GSH), reductase (GR), S transferase (GST), DT‐diaphorase, vitamin C, E, superoxide dismutase (SOD), catalase (CAT), peroxidase (GPx). immunohistochemical assessment cyclooxygenase‐2 (COX‐2), interleukin‐6 (IL‐6), proliferating cell nuclear antigen (PCNA), cyclin D1 expression were performed observe these markers. hamsters treated DMBA presented growth tumors pouches, accompanied by significant changes liver mucosa levels Phase I & II enzymes lipid peroxidation (LPO). A rise range 2‐ 3.5‐fold was observed LPO DMBA‐treated animals. oral administration significantly restored LPO, antioxidant, detoxifying enzyme activities. Additionally, COX‐2, IL‐6, PCNA, found be downregulated treatment. In conclusion, improved markers DMBA‐induced cancer reverted near normal values via ameliorating underlying inflammation oxidative stress conditions. Our highlighted potential agent, especially against suggested possible use

Language: Английский

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Targeting Nudix Hydrolase 5 with Bioactive Flavonoids: Molecular Dynamics and Docking Studies for Breast Cancer Therapy

Cell Biochemistry and Biophysics, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 5, 2024

Language: Английский

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Anticancer flavonoids producing endophytic fungi: A review

Journal of Holistic Integrative Pharmacy, Journal Year: 2024, Volume and Issue: 5(4), P. 305 - 313

Published: Dec. 1, 2024

Language: Английский

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