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  1. Article ; Online: Neuroprotective activity of

    Khazaal, Heba T / El-Sayed, Elsayed K / Mansour, Yara E / Ibrahim, Reham R / Bishr, Mokhtar / El Dib, Rabab A / Soliman, Hesham S M

    Natural product research

    2024  , Page(s) 1–9

    Abstract: Colocasia ... ...

    Abstract Colocasia esculenta
    Language English
    Publishing date 2024-04-12
    Publishing country England
    Document type Journal Article
    ZDB-ID 2185747-7
    ISSN 1478-6427 ; 1478-6419
    ISSN (online) 1478-6427
    ISSN 1478-6419
    DOI 10.1080/14786419.2024.2340061
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Novel benzo chromene derivatives: design, synthesis, molecular docking, cell cycle arrest, and apoptosis induction in human acute myeloid leukemia HL-60 cells.

    Abd El-Hameed, Rania H / Mohamed, Mosaad S / Awad, Samir M / Hassan, Bardes B / Khodair, Marwa Abd El-Fattah / Mansour, Yara E

    Journal of enzyme inhibition and medicinal chemistry

    2022  Volume 38, Issue 1, Page(s) 405–422

    Abstract: A series of benzo[ ...

    Abstract A series of benzo[
    MeSH term(s) Humans ; HL-60 Cells ; Benzopyrans/pharmacology ; Molecular Docking Simulation ; Caspase 8 ; Caspase 3 ; Cell Cycle Checkpoints ; Leukemia, Myeloid, Acute ; Proto-Oncogene Proteins c-bcl-2 ; Apoptosis
    Chemical Substances Benzopyrans ; Caspase 8 (EC 3.4.22.-) ; Caspase 3 (EC 3.4.22.-) ; Proto-Oncogene Proteins c-bcl-2
    Language English
    Publishing date 2022-09-30
    Publishing country England
    Document type Journal Article
    ZDB-ID 2082578-X
    ISSN 1475-6374 ; 1475-6366
    ISSN (online) 1475-6374
    ISSN 1475-6366
    DOI 10.1080/14756366.2022.2151592
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Antimicrobial, antiproliferative activities and molecular docking of metabolites from Alternaria alternata.

    Khazaal, Heba T / Khazaal, Mohamed T / Abdel-Razek, Ahmed S / Hamed, Ahmed A / Ebrahim, Hassan Y / Ibrahim, Reham R / Bishr, Mokhtar / Mansour, Yara E / El Dib, Rabab A / Soliman, Hesham S M

    AMB Express

    2023  Volume 13, Issue 1, Page(s) 68

    Abstract: Endophytic fungi allied to plants have sparked substantial promise in discovering new bioactive compounds. In this study, propagation of the endophytic fungus Alternaria alternata HE11 obtained from Colocasia esculanta leaves led to the isolation of ... ...

    Abstract Endophytic fungi allied to plants have sparked substantial promise in discovering new bioactive compounds. In this study, propagation of the endophytic fungus Alternaria alternata HE11 obtained from Colocasia esculanta leaves led to the isolation of Ergosterol (1), β-Sitosterol (2), Ergosterol peroxide (3), in addition to three dimeric naphtho-γ-pyrones, namely Fonsecinone A (4), Asperpyrone C (5), and Asperpyrone B (6), which were isolated from genus Alternaria for the first time. Structures of the isolated compounds were established on the basis of extensive 1D and 2D NMR and, MS measurements. The ethyl acetate extract, as well as compounds 1, 3, 4 and 6 were evaluated for their antimicrobial activity using agar well-diffusion and broth microdilution assays. Molecular docking study was carried out to explore the pharmacophoric moieties that governed the binding orientation of antibacterial active compounds to multidrug efflux transporter AcrB and the ATP binding site to E. coli DNA gyrase using MOE software. Results revealed that the most active antibacterial compounds 4 and 6 bind with high affinity in the phenylalanine-rich cage and are surrounded with other hydrophobic residues. The antiproliferative activity of all isolated compounds was in vitro evaluated using the human prostatic adenocarcinoma cell lines DU-145, PC-3, PC-3 M, 22Rv1 and CWR-R1ca adopting MTT assay. Compound 4 was the most active against almost all tested cell lines, with IC
    Language English
    Publishing date 2023-07-06
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2621432-5
    ISSN 2191-0855
    ISSN 2191-0855
    DOI 10.1186/s13568-023-01568-1
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Synthesis of novel calcium channel blockers with ACE2 inhibition and dual antihypertensive/anti-inflammatory effects: A possible therapeutic tool for COVID-19.

    Mahgoub, Shahenda / Kotb El-Sayed, Mohamed-I / El-Shehry, Mohamed F / Mohamed Awad, Samir / Mansour, Yara E / Fatahala, Samar S

    Bioorganic chemistry

    2021  Volume 116, Page(s) 105272

    Abstract: Hypertension has been recognized as one of the most frequent comorbidities and risk factors for the seriousness and adverse consequences in COVID-19 patients. 3,4-dihydropyrimidin-2(1H) ones have attracted researchers to be synthesized via Beginilli ... ...

    Abstract Hypertension has been recognized as one of the most frequent comorbidities and risk factors for the seriousness and adverse consequences in COVID-19 patients. 3,4-dihydropyrimidin-2(1H) ones have attracted researchers to be synthesized via Beginilli reaction and evaluate their antihypertensive activities as bioisosteres of nifedipine a well-known calcium channel blocker. In this study, we report synthesis of some bioisosteres of pyrimidines as novel CCBs with potential ACE2 inhibitory effect as antihypertensive agents with protective effect against COVID-19 infection by suppression of ACE2 binding to SARS-CoV-2 Spike RBD. All compounds were evaluated for their antihypertensive and calcium channel blocking activities using nifedipine as a reference standard. Furthermore, they were screened for their ACE2 inhibition potential in addition to their anti-inflammatory effects on LPS-stimulated THP-1 cells. Most of the tested compounds exhibited significant antihypertensive activity, where compounds 7a, 8a and 9a exhibited the highest activity compared to nifedipine. Moreover, compounds 4a,b, 5a,b, 7a,b, 8a,c and 9a showed promising ACE2:SARS-CoV-2 Spike RBD inhibitory effect. Finally, compounds 5a, 7b and 9a exerted a promising anti-inflammatory effect by inhibition of CRP and IL-6 production. Ultimately, compound 9a may be a promising antihypertensive candidate with anti-inflammatory and potential efficacy against COVID-19 via ACE2 receptor inhibition.
    MeSH term(s) Angiotensin-Converting Enzyme Inhibitors/chemical synthesis ; Angiotensin-Converting Enzyme Inhibitors/chemistry ; Angiotensin-Converting Enzyme Inhibitors/pharmacology ; Anti-Inflammatory Agents, Non-Steroidal/chemical synthesis ; Anti-Inflammatory Agents, Non-Steroidal/chemistry ; Anti-Inflammatory Agents, Non-Steroidal/pharmacology ; Antihypertensive Agents/chemical synthesis ; Antihypertensive Agents/chemistry ; Antihypertensive Agents/pharmacology ; Antiviral Agents/chemical synthesis ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Calcium Channel Blockers/chemical synthesis ; Calcium Channel Blockers/chemistry ; Calcium Channel Blockers/pharmacology ; Humans ; SARS-CoV-2/drug effects ; COVID-19 Drug Treatment
    Chemical Substances Angiotensin-Converting Enzyme Inhibitors ; Anti-Inflammatory Agents, Non-Steroidal ; Antihypertensive Agents ; Antiviral Agents ; Calcium Channel Blockers
    Language English
    Publishing date 2021-08-24
    Publishing country United States
    Document type Journal Article
    ZDB-ID 120080-x
    ISSN 1090-2120 ; 0045-2068
    ISSN (online) 1090-2120
    ISSN 0045-2068
    DOI 10.1016/j.bioorg.2021.105272
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Novel pyrrolopyrimidine derivatives: design, synthesis, molecular docking, molecular simulations and biological evaluations as antioxidant and anti-inflammatory agents.

    Sayed, Amira I / Mansour, Yara E / Ali, Mohamed A / Aly, Omnia / Khoder, Zainab M / Said, Ahmed M / Fatahala, Samar S / Abd El-Hameed, Rania H

    Journal of enzyme inhibition and medicinal chemistry

    2022  Volume 37, Issue 1, Page(s) 1821–1837

    Abstract: Current medical approaches to control the Covid-19 pandemic are either to directly target the SARS-CoV- ... ...

    Abstract Current medical approaches to control the Covid-19 pandemic are either to directly target the SARS-CoV-2
    MeSH term(s) Anti-Inflammatory Agents/pharmacology ; Antioxidants/pharmacology ; Humans ; Molecular Docking Simulation ; Pandemics ; Pyrimidines ; Pyrroles ; SARS-CoV-2 ; COVID-19 Drug Treatment
    Chemical Substances Anti-Inflammatory Agents ; Antioxidants ; Pyrimidines ; Pyrroles ; pyrrolopyrimidine
    Language English
    Publishing date 2022-06-25
    Publishing country England
    Document type Journal Article
    ZDB-ID 2082578-X
    ISSN 1475-6374 ; 1475-6366
    ISSN (online) 1475-6374
    ISSN 1475-6366
    DOI 10.1080/14756366.2022.2090546
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Molecular modelling insights into a physiologically favourable approach to eicosanoid biosynthesis inhibition through novel thieno[2,3-b]pyridine derivatives.

    Mohamed, Mosaad S / Mansour, Yara E / Amin, Hatem K / El-Araby, Moustafa E

    Journal of enzyme inhibition and medicinal chemistry

    2018  Volume 33, Issue 1, Page(s) 755–767

    Abstract: In this research, we exploited derivatives of thieno[2,3-b]pyridine as dual inhibitors of the key enzymes in eicosanoid biosynthesis, cyclooxygenase (COX, subtypes 1 and 2) and 5-lipoxygensase (5-LOX). Testing these compounds in a rat paw oedema model ... ...

    Abstract In this research, we exploited derivatives of thieno[2,3-b]pyridine as dual inhibitors of the key enzymes in eicosanoid biosynthesis, cyclooxygenase (COX, subtypes 1 and 2) and 5-lipoxygensase (5-LOX). Testing these compounds in a rat paw oedema model revealed potency higher than ibuprofen. The most active compounds 7a, 7b, 8b, and 8c were screened against COX-1/2 and 5-LOX enzymes. Compound 7a was the most powerful inhibitor of 5-LOX with IC
    MeSH term(s) Animals ; Anti-Inflammatory Agents, Non-Steroidal/chemical synthesis ; Anti-Inflammatory Agents, Non-Steroidal/chemistry ; Anti-Inflammatory Agents, Non-Steroidal/pharmacology ; Arachidonate 5-Lipoxygenase/metabolism ; Cyclooxygenase Inhibitors/chemical synthesis ; Cyclooxygenase Inhibitors/chemistry ; Cyclooxygenase Inhibitors/pharmacology ; Dose-Response Relationship, Drug ; Edema/drug therapy ; Eicosanoids/antagonists & inhibitors ; Eicosanoids/biosynthesis ; Eicosanoids/chemistry ; Lipoxygenase Inhibitors/chemical synthesis ; Lipoxygenase Inhibitors/chemistry ; Lipoxygenase Inhibitors/pharmacology ; Male ; Models, Molecular ; Molecular Structure ; Prostaglandin-Endoperoxide Synthases/metabolism ; Pyridines/chemical synthesis ; Pyridines/chemistry ; Pyridines/pharmacology ; Rats ; Rats, Sprague-Dawley ; Structure-Activity Relationship
    Chemical Substances Anti-Inflammatory Agents, Non-Steroidal ; Cyclooxygenase Inhibitors ; Eicosanoids ; Lipoxygenase Inhibitors ; Pyridines ; thieno(2,3-b)pyridine ; Arachidonate 5-Lipoxygenase (EC 1.13.11.34) ; Prostaglandin-Endoperoxide Synthases (EC 1.14.99.1)
    Language English
    Publishing date 2018-12
    Publishing country England
    Document type Journal Article
    ZDB-ID 2082578-X
    ISSN 1475-6374 ; 1475-6366
    ISSN (online) 1475-6374
    ISSN 1475-6366
    DOI 10.1080/14756366.2018.1457657
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Allosteric HIV-1 integrase inhibitors promote aberrant protein multimerization by directly mediating inter-subunit interactions: Structural and thermodynamic modeling studies.

    Deng, Nanjie / Hoyte, Ashley / Mansour, Yara E / Mohamed, Mosaad S / Fuchs, James R / Engelman, Alan N / Kvaratskhelia, Mamuka / Levy, Ronald

    Protein science : a publication of the Protein Society

    2016  Volume 25, Issue 11, Page(s) 1911–1917

    Abstract: Allosteric HIV-1 integrase (IN) inhibitors (ALLINIs) bind at the dimer interface of the IN catalytic core domain (CCD), and potently inhibit HIV-1 by promoting aberrant, higher-order IN multimerization. Little is known about the structural organization ... ...

    Abstract Allosteric HIV-1 integrase (IN) inhibitors (ALLINIs) bind at the dimer interface of the IN catalytic core domain (CCD), and potently inhibit HIV-1 by promoting aberrant, higher-order IN multimerization. Little is known about the structural organization of the inhibitor-induced IN multimers and important questions regarding how ALLINIs promote aberrant IN multimerization remain to be answered. On the basis of physical chemistry principles and from our analysis of experimental information, we propose that inhibitor-induced multimerization is mediated by ALLINIs directly promoting inter-subunit interactions between the CCD dimer and a C-terminal domain (CTD) of another IN dimer. Guided by this hypothesis, we have built atomic models of inter-subunit interfaces in IN multimers by incorporating information from hydrogen-deuterium exchange (HDX) measurements to drive protein-protein docking. We have also developed a novel free energy simulation method to estimate the effects of ALLINI binding on the association of the CCD and CTD. Using this structural and thermodynamic modeling approach, we show that multimer inter-subunit interface models can account for several experimental observations about ALLINI-induced multimerization, including large differences in the potencies of various ALLINIs, the mechanisms of resistance mutations, and the crucial role of solvent exposed R-groups in the high potency of certain ALLINIs. Our study predicts that CTD residues Tyr226, Trp235 and Lys266 are involved in the aberrant multimer interfaces. The key finding of the study is that it suggests the possibility of ALLINIs facilitating inter-subunit interactions between an external CTD and the CCD-CCD dimer interface.
    MeSH term(s) Allosteric Regulation ; HIV Integrase/chemistry ; HIV Integrase Inhibitors/chemistry ; HIV-1/enzymology ; Models, Chemical ; Models, Molecular ; Protein Multimerization ; Structure-Activity Relationship
    Chemical Substances HIV Integrase Inhibitors ; HIV Integrase (EC 2.7.7.-) ; p31 integrase protein, Human immunodeficiency virus 1 (YY6481J2FF)
    Language English
    Publishing date 2016-08-17
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1106283-6
    ISSN 1469-896X ; 0961-8368
    ISSN (online) 1469-896X
    ISSN 0961-8368
    DOI 10.1002/pro.2997
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