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  1. Article ; Online: DFT calculations on conjugated organic molecules based on thienothiophene for electronic applications

    Elaati Allah Ismail / Zgou Hsaine / Amkassou Abdelkrim / Lafridi Hind

    E3S Web of Conferences, Vol 336, p

    2022  Volume 00042

    Abstract: We report theoretical studies on the optoelectronic structural properties of five thienothiophene (T) conjugated π conjugates. The geometries, the prediction of the optoelectronic structural properties of the five compounds are studied by calculations of ...

    Abstract We report theoretical studies on the optoelectronic structural properties of five thienothiophene (T) conjugated π conjugates. The geometries, the prediction of the optoelectronic structural properties of the five compounds are studied by calculations of functional density theory (DFT). The absorption properties (λmax, Etr, f) of molecules are gained by the (DFT) B3LYP / 6-31G (d) ZINDO method, so that the most occupied molecular orbitals (HOMO), the least molecular orbitals occupied (LUMO), the energy deficit being calculated using the factor Gaussian 09 and its GaussView 5.0.8 graphical interface.
    Keywords dft ; structural properties ; optoelectronic properties ; thienothiophene ; homo ; lumo ; gap ; Environmental sciences ; GE1-350
    Language English
    Publishing date 2022-01-01T00:00:00Z
    Publisher EDP Sciences
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: DFT calculations and POM analyses of cytotoxicity of some flavonoids from aerial parts of Cupressus sempervirens: Docking and identification of pharmacophore sites.

    Elsharkawy, Eman R / Almalki, Faisal / Ben Hadda, Taibi / Rastija, Vesna / Lafridi, Hind / Zgou, Hsaine

    Bioorganic chemistry

    2020  Volume 100, Page(s) 103850

    Abstract: Two known polyphenols named apigenin 7-O-β-d-glucopyranoside (S1) and querctine-3-O-glucoside (S2), along with another two new compounds apigenin 4'-geranyl-8-glucopyranosyl-7-O-α-glucopyranoside (S3) and apigenin 4'-pernyl-8-glucopyranosyl -7-O-α- ... ...

    Abstract Two known polyphenols named apigenin 7-O-β-d-glucopyranoside (S1) and querctine-3-O-glucoside (S2), along with another two new compounds apigenin 4'-geranyl-8-glucopyranosyl-7-O-α-glucopyranoside (S3) and apigenin 4'-pernyl-8-glucopyranosyl -7-O-α-glucopyranoside (S4), were isolated from the leaves of Cupressus sempervirens. Structure elucidation of the isolated polyphenols was established on the basis of detailed spectroscopic analysis like 1D and 2D NMR analyses including
    MeSH term(s) Antineoplastic Agents, Phytogenic/chemistry ; Antineoplastic Agents, Phytogenic/isolation & purification ; Antineoplastic Agents, Phytogenic/pharmacology ; Cell Line, Tumor ; Cell Survival/drug effects ; Cupressus/chemistry ; Density Functional Theory ; Flavonoids/chemistry ; Flavonoids/isolation & purification ; Flavonoids/pharmacology ; Humans ; Molecular Docking Simulation ; Neoplasms/drug therapy ; Plant Leaves/chemistry
    Chemical Substances Antineoplastic Agents, Phytogenic ; Flavonoids
    Language English
    Publishing date 2020-04-25
    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.2020.103850
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 4207: Show issues Location:
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  3. Article ; Online: In silico evaluation of molecular interactions between macrocyclic inhibitors with the HCV NS3 protease. Docking and identification of antiviral pharmacophore site.

    Lafridi, Hind / Almalki, Faisal A / Ben Hadda, Taibi / Berredjem, Malika / Kawsar, Sarkar M A / Alqahtani, Ali M / Esharkawy, Eman R / Lakhrissi, Brahim / Zgou, Hsaine

    Journal of biomolecular structure & dynamics

    2022  Volume 41, Issue 6, Page(s) 2260–2273

    Abstract: An array of computational approaches DFT/QSAR/POM methods has been used for a better understanding of drug properties regarding 13 inhibitor derivatives containing either P2 cyclopentane P1 carboxylic acid moiety ( ...

    Abstract An array of computational approaches DFT/QSAR/POM methods has been used for a better understanding of drug properties regarding 13 inhibitor derivatives containing either P2 cyclopentane P1 carboxylic acid moiety (
    MeSH term(s) Humans ; Antiviral Agents/chemistry ; Peptide Hydrolases ; Molecular Docking Simulation ; Pharmacophore ; Protease Inhibitors/pharmacology ; Protease Inhibitors/chemistry ; Viral Nonstructural Proteins/chemistry ; Endopeptidases ; Hepatitis C ; Hepacivirus/chemistry
    Chemical Substances Antiviral Agents ; Peptide Hydrolases (EC 3.4.-) ; Protease Inhibitors ; Viral Nonstructural Proteins ; Endopeptidases (EC 3.4.-)
    Language English
    Publishing date 2022-01-25
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2022.2029571
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
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    ab Jg. 2022: Lesesaal (EG)

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