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Synthesis, In Silico Prediction, and In Vitro Evaluation of Anti-tumor Activities of Novel 4'-Hydroxybiphenyl-4-carboxylic Acid Derivatives as EGFR Allosteric Site Inhibitors
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Introduction:

Allosteric inhibition of EGFR tyrosine kinase (TK) is currently among the most attractive approaches for designing and developing anti-cancer drugs to avoid chemoresistance exhibited by clinically approved ATP-competitive inhibitors. The current work aimed to synthesize new biphenyl-containing derivatives that were predicted to act as EGFR TK allosteric site inhibitors based on molecular docking studies.

Methods:

A new series of 4'-hydroxybiphenyl-4-carboxylic acid derivatives, including hydrazine-1-carbothioamide (S3-S6) and 1,2,4-triazole (S7-S10) derivatives, were synthesized and characterized using IR, 1HNMR, 13CNMR, and HR-mass spectroscopy.

Results:

Compound S4 had a relatively high pharmacophore-fit score, indicating that it may have biological activity similar to the EGFR allosteric inhibitor reference, and it scored a relatively low ΔG against EGFR TK allosteric site, indicating a high likelihood of drug-receptor complex formation. Compound S4 was cytotoxic to the three cancer cell lines tested, particularly HCT-116 colorectal cancer cells, with an IC50 value comparable to Erlotinib. Compound S4 induced the intrinsic apoptotic pathway in HCT-116 cells by arresting them in the G2/M phase. All of the new derivatives, including S4, met the in silico requirements for EGFR allosteric inhibitory activity.

Conclusion:

Compound S4 is a promising EGFR tyrosine kinase allosteric inhibitor that warrants further research.

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Publication Date
Fri Aug 18 2023
Journal Name
Pharmacia
Synthesis, characterization, and antimicrobial evaluation of new Schiff bases derived from vanillic acid conjugated to heterocyclic 4H-1,2,4-triazole-3-thiol
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A multistep synthesis was established for the preparation of a new vanillic acid-1, 2, 4-1triazole-3-thiol conjugate (4). Finally, several aromatized aldehydes reacted with compound (4) to produce Schiff bases derivatives (5–11). The purpose of this research is to prepare new vanillic acid derivatives with 1, 2, 4-triazole-3-thiol heterocyclic ring structures and to evaluate their antimicrobial activity in a preliminary assessment. Fourier-transform infrared (FT-IR) and proton nuclear magnetic resonance spectroscopy (1H-NMR) were used to verify the structures of the newly synthesized compounds. all the final synthesized compounds (

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Publication Date
Tue Jul 01 2025
Journal Name
Minerva Dental And Oral Science
Evaluation of the microleakage of new bioactive restorative materials: a comparative in-vitro study
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Publication Date
Tue Jan 27 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of the effect of ER: YAG laser on apical microleakage (in vitro study)
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Background: Apicoectomy and retrograde filling is indicated when conventional endodontic treatment is impossible or failed to achieve apical seal. The aim of this study was to evaluate the effect of ER: YAG laser on apical microleakage. Materials and Methods: Sixty extracted single-rooted teeth were used in this study. The roots were divided into six groups. Group 1: apicoectomy by fissure bur, and apical cavities prepared by round bur, then cavities were filled with MTA. Group 2: the roots preparations and fillings were the same as group 1, then the apical areas were treated by Er:YAG Laser. Group 3: apicoectomy by fissure bur, and apical cavities prepared by ultrasound retrotip and cavities were filled with MTA. Group 4: the roots prepara

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Publication Date
Wed Nov 02 2022
Journal Name
Neuroquantology
Inhibition activity of mucilage prepared of Salvia hispanica as anti filamentary and anticancer
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An International Publisher for Academic and Scientific Journals The mucilage of white and black chia seeds were extracted and determining their contents of bioactive compounds such as tannins, glycosides, flavonoids, phenols, and studying their activity as anti-filamentary and anticancer. Results showed that tannins exist in white chia seeds with 35%while it is 38% in black seeds, flavonoids represent 0.98mg/ml in white chia seeds and 1.5 mg/ml for black seeds. Both kinds of seeds showed anti-filamentaryactivity, the inhibition ratio was 86.5% for white seeds and 97.3% for black seeds. Chia black seeds showed anticancer activity and the inhibition of the tumor muscle cell line ratio (GI%) was 34.8% at 50mg/ml concentration and 88.4%

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Publication Date
Thu Dec 06 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Formulation and In- Vitro Evaluation of Spherical Crystal Agglomerates of Ebastine by Quasi Emulsion Solvent Diffusion Method
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Ebastine (EBS) is a poorly water-soluble antihistaminic drug; it belongs to the class II group according to the biopharmaceutical classification system (BCS). The aim of the present work was to enhance the solubility, dissolution rate and micromeritic properties of the drug, by formulating it as spherical crystal agglomerates by Quasi Emulsion Solvent Diffusion (QESD) method.

Spherical crystal agglomerates (SCAs) were prepared in presence of three solvents dichloromethane (DCM), water and chloroform as a good solvent, poor solvent and bridging solvent respectively.  Agglomeration of EBS involved the use of some hydrophilic polymers like polyethylene glycol 4000 (PEG 4000), polyvinyl pyrrolidine K30 (PVP K30), D-?-tocopheryl

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Publication Date
Sat Jan 02 2021
Journal Name
Kerbala Journal Of Pharmaceutical Sciences
Study the Effect of Disintegrant Types on Preparation and In-Vitro Evaluation of Salbutamol Sulfate Effervescent Granules
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Publication Date
Tue Dec 05 2023
Journal Name
Baghdad Science Journal
Cytotoxic Activities, Determining Toxin, and Molecular Docking of Ovary Pufferfish (Tetraodon leiurus) in Singkarak Lake as Cancer Chemoprevention Candidate
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The primary toxin class discovered in freshwater pufferfish is a category of neurotoxins called PSTs (Paralytic shellfish toxins) and pufferfish toxin has been observed to have biological, biochemical, and cytotoxic effects on cancer cell lines. Therefore, it is crucial to determine the cytotoxic activity, toxins present in the ovary of T. leiurus, and interaction between ligand (toxin compound) and receptors test. This study used the MTT method in the T47D cell lines, liquid chromatograph-tandem mass spectrometry (LC-MS/MS), and analysis of the molecular interaction using molecular docking. The ovary of T. leiurus had cytotoxicity on the T47D cell, having an IC50 value of 229.535 μg/ml, and generated a chroma

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Publication Date
Wed Oct 04 2023
Journal Name
History Of Medicine
Theoretical Biological Activities and Docking studies of new amino-acids Derivatives of Oseltamivir for The Treatment of Coronavirus Disease 2019
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Antiviral medications may be the best choices for COVID-19 treatment until particular therapeutic treatments become available. Tamiflu (oseltamivir) is a neuraminidase inhibitor licensed for the management and defense against influenza types A and B. Oseltamivir-based medication combinations are currently being used to treat COVID-19 patients who also have the new coronavirus 1 SARS-CoV-2. 1 Oseltamivir administration was related with a less time spent in the hospital, quicker recovery 1 and discharge, and a decreased mortality rate. Docking is a modern computational method for identifying a hit molecule by assessing the binding ability of molecular medicines within the binding target pocket. In this work, we chose 21 ligand compounds that

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Publication Date
Mon Mar 18 2019
Journal Name
Baghdad Science Journal
Enhancement of hydrothermally Co <sub>3</sub> O <sub>4</sub> thin films as H <sub>2</sub> S gas sensor by loading yttrium element
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The gas sensing properties of Co3O4and Co3O4:Y nano structures were investigated. The films were synthesized using the hydrothermal method on a seeded layer. The XRD, SEM analysis and gas sensing properties were investigated for Co3O4and Co3O4:Y thin films. XRD analysis shows that all films are polycrystalline in nature, having a cubic structure, and the crystallite size is (11.7)nm for cobalt oxide and (9.3)nm for the Co3O4:10%Y. The SEM analysis of thin films obviously indicates that Co3O4possesses a nanosphere-like structure and a flower-like structure for Co3O4:Y.The sensitivity, response time and recovery time to a H2S reducing gas were tested at different operating

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Publication Date
Tue Jan 01 2019
Journal Name
Africa Health Research Organization
The anti- Leishmaniasis activity of green synthesis silver oxide nanoparticles
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