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In-Silico profiling of new pyrazoline derivatives as histone deacetylase 2 and 6 inhibitors
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Massive efforts have been focused on designing of new anticancer medications. One of these approaches is inhibiting histone deacetylase (HDAC) which have a major role in regulation of cellular epigenetic processes. The non- selectivity of HDAC inhibitors is the major limitation for their use, therefore, recent researches have been oriented toward introducing of selective(HDAC) inhibitors through inhibition of HDAC2 and HDAC6 enzymes. A set of pyrazoline derivatives was designed and virtually studied by means of molecular docking, ADME, and molecular dynamics (MD) simulations. Compound 5 showed promising virtual binding affinity on the HDAC 2 and 6 inhibitors, and exhibited more in silico affinities to (4LXZ)& (5EEI) respectively than SAHA. The virtually active compounds' ADME research revealed a good pharmacokinetic profile and an acceptable drug-like profile. The derivatives had strong absorption and did not cross the blood-brain barrier. Compound 5 was chosen to undergo the study of MD simulation to validate result of molecular docking study. Compound 5 displayed a significant degree of stability with an appropriate pose upon its interaction with enzyme as shown by RMSD and the RMSF findings

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Publication Date
Sun Dec 25 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Molecular Docking Study and Cytotoxicity Evaluation of some Quinazolinone Derivatives as Nonclassical Antifolates and Potential Cytotoxic Agents
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Abstract

A series of new 4(3H)-quinazolinone derivatives (S1-S4) were synthesized and characterized   by FTIR,1HNMR and 13CNMR .Their cytotoxic activity against a set of human cancer cell lines MCF-7 (breast) and A549 (lung) was evaluated using MTT assay. To detect their selectivity toward cancer cells, the compounds were also tested against epithelial cells derived from normal human fibroblast (NHF). Methotrexate (MTX) was used as a reference for comparison . All the tested compounds exhibited toxicity against the normal cells lower than cancer cells. All the tested compounds displayed higher cytotoxicity against lung cancer cell line (A549) than MTX with the most

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Preparation, Spectroscopy, Biological Activities and Thermodynamic Studies of New Complexes of Some Metal Ions with 2-[5-(2-Hydroxy-Phenyl)- 1,3,4-Thiadiazol-2-Ylimino]-Methyl-Naphthalen-1-Ol]
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This study describes the preparation of new series of tetra-dentate N2O2 dinuclear complexes (Cr3+, Co2+, Cu2+) of the Schiff base derived from condensation of 1-Hydroxy-naphthalene-2-carbaldehyde with 2-amino-5-(2-hydroxy-phenyl)-1,3,4-thiadiazole. The structures of the ligands were identified using IR, UV-Vis , mass,  elemental analysis and 1H-NMR techniques. All prepared complexes have been characterized by conductance measurement, magnetic susceptibility, electronic spectra, infrared spectrum, theromgravimatric analysis (TGA) and metal analysis by atomic absorption. From stoichiometry of metal to ligand and all measurements show a octahedral geometry proposed for all complexes of the (Cr3+, Co2+, Cu2+). conductivity measurement shows t

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Preparation, Spectroscopy, Biological Activities and Thermodynamic Studies of New Complexes of Some Metal Ions with 2-[5-(2-Hydroxy-Phenyl)- 1,3,4-Thiadiazol-2-Ylimino]-Methyl-Naphthalen-1-Ol]
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This study describes the preparation of new series of tetra-dentate N2O2 dinuclear complexes (Cr3+, Co2+, Cu2+) of the Schiff base derived from condensation of 1-Hydroxy-naphthalene-2-carbaldehyde with 2-amino-5-(2-hydroxy-phenyl)-1,3,4-thiadiazole. The structures of the ligands were identified using IR, UV-Vis , mass,  elemental analysis and 1H-NMR techniques. All prepared complexes have been characterized by conductance measurement, magnetic susceptibility, electronic spectra, infrared spectrum, theromgravimatric analysis (TGA) and metal analysis by atomic absorption. From stoichiometry of metal to ligand and all measurements show a octahedral geometry proposed for all

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Publication Date
Mon Jul 01 2024
Journal Name
Baghdad Science Journal
Modification on Ciprofloxacin Moiety to Synthesize Some New Derivatives with Screening Antibacterial Activity
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أن إحدى اكبر مشاكل الصحة العالمية هي ظهور مقاومة الميكروبية للأدوية الشائعة لذلك هناك حاجة ملحة لمضادات جرثومية جديدة ذات نشاط أحيائي معزز .في هذا الدراسة, تم تحضير خمسة مشتقات جديدة من الكينولين  A,B,C,D  وEكمضادات جرثومية. تم فحص بنية المركبات المحضرة باستخدام  UV light , FTIR NMR  . تم استخدام طريقة الانتشار بالحفر في الطبق لاختبار الخصائص المضادة للبكتريا للمركبات المحضرة في المختبر ضد نوعين من البكتريا الموجبة

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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
SnO<sub>2</sub> doped In<sub>2</sub>O<sub>3</sub> thin films as reducing gas sensors
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Summery<p>This research includes description of the x-ray diffraction, morphology and sensing measurements of SnO<sub>2</sub> doped In<sub>2</sub>O<sub>3</sub> thin films synthesized by pulsed laser deposition method on glass and silicon wafer substrates. In2O3:SnO2 powders were obtained by mixing In2O3 with SnO2 in the desired ratio, and calcination the at temperature 1273 K for 5 hours. SnO<sub>2</sub> doped In<sub>2</sub>O<sub>3</sub> thin films with different ratios (0, 0.01, 0.03, 0.05, 0.07, and 0.09% wt.) were prepared using pulsed laser deposition method. The structural investigation using X-ray diffraction revealed that the mai</p> ... Show More
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Publication Date
Wed Jun 26 2019
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of Acetylenic Derivatives of a Substituted 1, 3, 4-Thiadiazole as Antibacterial Agents
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Publication Date
Thu Oct 26 2023
Journal Name
Malaysian Journal Of Science
HEMICAL ELUCIDATION AND BIOLOGICAL SCREENING STUDY OF NEW LIGAND DERIVED FROM 5, 6-O-ISO PROPYLIDENE-L-ASCORBIC ACID AND ITS METAL (II) COMPLEXES
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الوصف A simple chemistry method approach was used to synthesise new ligand derivate from L-ascorbic acid and its complexes. All of them were water-soluble and are used quite extensively in the medical and pharmaceutical fields. This study synthesised the new ligand derivative from L-ascorbic acid-base using the following steps: A 5, 6-O-isopropylidene-L-ascorbic acid was prepared by reacting dry acetone with L-ascorbic acid followed by reacting it with trichloroacetic acid to yield [chloro (carboxylic) methylidene]-5, 6-O-isopropylidene-L-ascorbic acid in the second stage. In the third stage, the derivative was reacted with (methyl (6-methyl-2-pyridylmethyl) amine to create a new ligand (ONMILA). This novel ligand was identified using

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Publication Date
Tue Sep 29 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Risk Factors of Oral Cancer and Potentially malignant disorders (PMDs) – Developing a High / Low Risk Profiling System
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Background: Oral squamous cell carcinoma (OSCC) remains a lethal and deforming disease, with a significant mortality and a rising incidence in younger and female patients. It is thus imperative to identify potential risk factors for OSCC and oral PMDs and to design an accurate data collection tool to try to identify patients at high risk of OSCC development. 14 factors consistently found to be associated with the pathogenesis of OSCC and oral PMDs. Eight of themwere identified as high risk (including tobacco, alcohol, betel quid, marijuana, genetic factors, age, diet and immunodeficiency) and 6 low risk (such as oral health, socioeconomic status, HPV, candida infection, alcoholic mouth wash and diabetes) were stratified according to severit

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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of Coumarin Derivatives Coupled to Amino Acid Esters and Studying their Biological Activity as Antimicrobial Agents
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A series of coumarin derivatives linked to amino acid ester side chains were synthesized and evaluated of their antibacterial and antifungal activity. The coumarin derivatives was alkylated by the ethyl bromoacetate and then using potassium carbonate to get alkylated hymecromone. Conventional solution method for amide bond formation was used as a coupling method between the carboxy-protected amino acids with acetic acid side chain of coumarin derivatives. The DCC/ HOBt coupling reagents were used for peptide bond formation. The proposed analogues were successfully synthesized and their structural formulas were consistent with the proposed struct

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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of 5-Fluorouracil Derivatives as Possible Mutual Prodrugs with Meloxicam and Ibuprofen for Targeting Cancer Tissues
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In the present study, five derivatives have been designed to be synthesized as possible mutual prodrugs for 5-Fluorouracil (5-FU) and non steroidal anti-inflammatory drugs (NSAIDs) to selectively deliver the drugs into the cancer cells. The synthesis of the target compounds were accomplished following multistep reaction procedures, the chemical reaction followed up and the purity of the products were checked by TLC. The structure of the final compounds and their intermediates were confirmed by their melting points, infrared spectroscopy and elemental microanalysis, the hydrolysis of compound III was studied using HPLC technique. According to the results mentioned above, compounds (I−V) can be good candidates as possible mutual prod

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