Therapeutic capability of selected medicinal plants' bioactive constituents against the mutant ovarian TP53 gene; a computational approach

Advances in Biomarker Sciences and Technology, Год журнала: 2023, Номер 5, С. 8 - 32

Опубликована: Янв. 1, 2023

A mutant P53 protein plays such a crucial role in ovarian cancer, and natural compounds have been known to be effective treating cancer. The current study was conducted discover new modulators plants used for medicinal purposes. p53 3D structure built using homology modeling, while its active binding domain predicted Findsitecom2.0. Docking studies were with ligands derived from bioactive components of seven different sites. Autodocking programs, including Discovery Studio PyRx, obtain the docking intricate visual representation. Gemcitabine thiotepa reference drugs. Acute RAT toxicity Pharmacokinetic properties utilized Gusar SWISSADME, respectively, narrow down hit those highest affinities. Using density functional theory (DFT) method, electronic constituents determined. 15 50 phytochemicals displayed superior energies compared Thioteba (−5.4 −3.5 scores, respectively). Considering acute predictions pharmacokinetics, 10-hydroxycamptothecin, irinotecan, morusin, rubitecan four major low toxicity. DFT calculations uncovered regions susceptible nucleophilic electrophilic assaults. sought identify potential drug candidates modulating cancer treatment.

Язык: Английский

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Brucine suppresses proliferation and promotes apoptosis of human cholangiacarcinoma cells via the inhibition of COX2 expression

Journal of Cancer, Год журнала: 2023, Номер 14(14), С. 2700 - 2706

Опубликована: Янв. 1, 2023

AimsThe aim of this study was to investigate the anti-tumor efficacy brucine on intrahepatic cholangiocarcinoma (ICC).Methods ICC QBC939 cells were treated with brucine, cell viability, cycle and apoptosis analyzed using CCK-8 flow cytometry.The expression COX-2 related proteins Casp3, Bax Bcl-2 detected by Western blot analysis.QBC939 subcutaneously transplanted into nude mice injected intraperitoneally.The Ki67, immunohistochemical staining analysis.Results Brucine significantly inhibited proliferation progression while promoted cells.The apoptotic Casp3 upregulated, downregulated in treatment.Moreover, overexpression could antagonize effects cells.In vivo, subcutaneous tumor formation mice, decreased increased tissues from treatment.Conclusions can inhibit vitro mechanism may be inhibition expression.

Язык: Английский

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Design, synthesis, and biological and computational evaluation of novel oxindole derivatives as inhibitors of Aurora A Kinase and SARS-CoV-2 Spike/Host ACE2 Interaction

Research Square (Research Square), Год журнала: 2024, Номер unknown

Опубликована: Янв. 9, 2024

Abstract Isatin (indol-2,3-dione), a secondary metabolite of tryptophan has been used as the core structure in designation several compounds that have tested and identified potent inhibitors apoptosis, potential antitumor agents, anticonvulsants, antiviral agents. In this work, analogues isatin hybrids synthesized characterized, their inhibitory activities established both Aurora A kinase SARS-CoV-2 spike/host ACE2 interactions. Amongst hybrids, 6a – 6d, 6m exhibited interesting activity while 6h 6l showed blocking spike with protein. Compounds 6f, 6g, 6i possessed activities. Pharmacophore profiling indicated compound tightly fits pharmacophore 6d kinase. This work is proof concept most existing cancer drugs possess properties. Molecular modeling active for each protein adopted different binding modes, hence interacting set amino acid residues site. For inhibitors, it was shown important were Leu139, Ala213, Lys162 Glu211. The weaker against spike/ACE2 could be explained by small sizes ligands fail to address interactions angiotensin II receptor

Язык: Английский

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Metabolomic insights and bioactive efficacies of Tragopogon dubius root fractions: Antioxidant and antiproliferative assessments

Heliyon, Год журнала: 2024, Номер 10(16), С. e34746 - e34746

Опубликована: Июль 19, 2024

is commonly consumed as a vegetable and used in traditional medicine for treating inflammatory skin conditions cutaneous swelling. Despite known pharmacological properties of its leaves roots, many biological characteristics active phytochemicals remain unexplored. The present study investigates the phytochemical composition, antioxidant, anticancer methanolic root extracts isolated fractions (TdRM-1 TdRM-2)

Язык: Английский

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Transcriptome analysis displays new molecular insights into the mechanisms of action of Mebendazole in gastric cancer cells

Computers in Biology and Medicine, Год журнала: 2024, Номер 184, С. 109415 - 109415

Опубликована: Ноя. 19, 2024

Язык: Английский

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