Design, synthesis, and SAR studies of novel 4-methoxyphenyl pyrazole and pyrimidine derivatives as potential dual tyrosine kinase inhibitors targeting both EGFR and VEGFR-2

Bioorganic Chemistry, Год журнала: 2022, Номер 123, С. 105770 - 105770

Опубликована: Апрель 2, 2022

Язык: Английский

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Anticoagulants as Potential SARS-CoV-2 Mpro Inhibitors for COVID-19 Patients: In Vitro, Molecular Docking, Molecular Dynamics, DFT, and SAR Studies

International Journal of Molecular Sciences, Год журнала: 2022, Номер 23(20), С. 12235 - 12235

Опубликована: Окт. 13, 2022

In this article, 34 anticoagulant drugs were screened in silico against the main protease (Mpro) of SARS-CoV-2 using molecular docking tools. Idraparinux, fondaparinux, eptifibatide, heparin, and ticagrelor demonstrated highest binding affinities towards Mpro. A dynamics study at 200 ns was also carried out for most promising anticoagulants to provide insights into dynamic thermodynamic properties compounds. Moreover, a quantum mechanical conducted which helped us attest some findings. biological evaluation (in vitro) compounds performed by carrying MTT cytotoxicity assay crystal violet order assess inhibitory concentration 50 (IC50). It is worth noting that displayed intrinsic potential inhibition with an IC50 value 5.60 µM safety index 25.33. addition, fondaparinux sodium dabigatran showed activities values 8.60 9.40 µM, respectively, indexes 17.60 15.10, respectively. Mpro enzyme investigated utilizing tipranavir as reference standard. Interestingly, attained 2.36 surpassing (IC50 = 7.38 µM) more than three-fold. Furthermore, highly eligible 10.59 µM. Finally, SAR discussed, counting on findings both vitro approaches.

Язык: Английский

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Design and synthesis of novel benzoazoninone derivatives as potential CBSIs and apoptotic inducers: In Vitro, in Vivo, molecular docking, molecular dynamics, and SAR studies

Bioorganic Chemistry, Год журнала: 2022, Номер 127, С. 105995 - 105995

Опубликована: Июнь 30, 2022

Язык: Английский

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The road to reuse of walnut by-products: A comprehensive review of bioactive compounds, extraction and identification methods, biomedical and industrial applications

Trends in Food Science & Technology, Год журнала: 2023, Номер 143, С. 104264 - 104264

Опубликована: Ноя. 19, 2023

Язык: Английский

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Phytochemicals and Biological Activities of Walnut Septum: A Systematic Review

Antioxidants, Год журнала: 2023, Номер 12(3), С. 604 - 604

Опубликована: Март 1, 2023

In the last few decades, scientific evidence has stressed importance of plants in prevention and/or supportive treatment a plethora diseases, many them chronic, age-associated disorders. Juglans regia L. is traditional plant that been integrated into medicine since ancient times. Due to presence biologically active compounds, walnut was used various maladies. Recently, investigations have focused on by-products and waste products, with research their valuable constituents properties. Among these secondary septum analyzed several studies, its phytochemical profile described, some biological activities examined. However, compared other by-products, no comprehensive review gather all pertinent knowledge found literature. Therefore, aim this study critically assess information furnished by peer-reviewed articles regarding chemical composition related activities, including antioxidant anti-inflammatory effects, antimicrobial properties, antidiabetic anti-tumor anti-aging potential. conclusion, as preclinical studies showed metabolites were responsible for wide range preventive therapeutic uses, further should confirm beneficial outcomes clinical trials.

Язык: Английский

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Metformin ameliorates doxorubicin-induced cardiotoxicity targeting HMGB1/TLR4/NLRP3 signaling pathway in mice

Life Sciences, Год журнала: 2023, Номер 316, С. 121390 - 121390

Опубликована: Янв. 14, 2023

Язык: Английский

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Ligand-based design and synthesis of N'-Benzylidene-3,4-dimethoxybenzohydrazide derivatives as potential antimicrobial agents; evaluation by in vitro, in vivo, and in silico approaches with SAR studies

Journal of Enzyme Inhibition and Medicinal Chemistry, Год журнала: 2022, Номер 37(1), С. 1098 - 1119

Опубликована: Апрель 18, 2022

Herein, a series of N'-benzylidene-3,4-dimethoxybenzohydrazide derivatives were designed and synthesised to target the multidrug efflux pump (MATE). The antibacterial activities screened against S. aureus, Acinetobacter, typhi, E. coli, P. aeruginosa, whereas their antifungal C. albicans. Compounds 4a, 4h, 4i showed most promising activities. Moreover, compounds 4h being broader superior members regarding antimicrobial effects selected be further evaluated via in vivo testing using biochemical analysis liver/kidney histological examination. Additionally, molecular docking was carried out attain deep insights into compounds' binding modes. Also, ADMET studies performed investigate physicochemical/pharmacokinetics features toxicity parameters derivatives. Finally, structure-antimicrobial activity relationship study established facilitate structural modifications future. HighlightsA new targeting (MATE) guided by pharmacophoric co-crystallized native inhibitor protein.The newly assessed through vitro, vivo, silico approaches.Using agar well diffusion assay, whereas, albicans.The minimal inhibitory concentration (MIC) bactericidal (MBC) investigated on variable microbial species.Compounds (4h 4i) -as effects- bio-chemical examination.A performed.A

Язык: Английский

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A novel role of Nano selenium and sildenafil on streptozotocin-induced diabetic nephropathy in rats by modulation of inflammatory, oxidative, and apoptotic pathways

Life Sciences, Год журнала: 2022, Номер 303, С. 120691 - 120691

Опубликована: Июнь 4, 2022

Язык: Английский

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Ligand-based design, synthesis, computational insights, andin vitrostudies of novelN-(5-Nitrothiazol-2-yl)-carboxamido derivatives as potent inhibitors of SARS-CoV-2 main protease

Journal of Enzyme Inhibition and Medicinal Chemistry, Год журнала: 2022, Номер 37(1), С. 2112 - 2132

Опубликована: Июль 31, 2022

The global outbreak of the COVID-19 pandemic provokes scientists to make a prompt development new effective therapeutic interventions for battle against SARS-CoV-2. A series

Язык: Английский

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Design, synthesis, biological evaluation, and SAR studies of novel cyclopentaquinoline derivatives as DNA intercalators, topoisomerase II inhibitors, and apoptotic inducers

New Journal of Chemistry, Год журнала: 2022, Номер 46(23), С. 11422 - 11436

Опубликована: Янв. 1, 2022

Novel cyclopentaquinoline derivatives as promising DNA intercalators, topoisomerase II inhibitors, and apoptotic inducers.

Язык: Английский

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