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  1. Article ; Online: Chemical Reactivity and Skin Sensitization Studies on a Series of Chloro- and FluoropyrrolesA Computational Approach

    Jaganathan Padmanabhan / Zeeshan Arif / Prakrity Singh / Ramakrishnan Parthasarathi

    ACS Omega, Vol 6, Iss 33, Pp 21514-

    2021  Volume 21524

    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2021-08-01T00:00:00Z
    Publisher American Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: Toxicity Analysis of Benzidine Through Chemical Reactivity and Selectivity Profiles

    Ramakrishnan Parthasarathi / Jaganathan Padmanabhan / Utpal Sarkar / Buddhadev Maiti / Venkatesan Subramanian / Pratim Kumar Chattaraj

    Internet Electronic Journal of Molecular Design, Vol 2, Iss 12, Pp 798-

    A DFT Approach

    2003  Volume 813

    Abstract: Chemical reactivity descriptors based on density functional theory are useful in analyzing the toxicities and in identifying the reactive sites of the molecular systems. In the present investigation the global reactivity profiles such as ... ...

    Abstract Chemical reactivity descriptors based on density functional theory are useful in analyzing the toxicities and in identifying the reactive sites of the molecular systems. In the present investigation the global reactivity profiles such as electronegativity, chemical hardness, polarizability, electrophilicity index and local selectivity profiles like condensed electrophilicity of benzidine are calculated using B3LYP/6-31G* including both Hartree-Fock and density functional theory based exchange functionals (B3LYP) in order to gain deeper insights into the toxic nature of this compound. Both global and local electrophilicity have been found to be adequate in explaining respectively the overall toxicity and the most probable site of reactivity. Interaction between benzidine and nucleic acid (NA) base/selected base pairs and Aryl Hydrocarbon Hydroxylase (AHH) receptors are determined using Parr's formula. The charge transfer involved in the formation of adducts is also qualitatively studied. The results revealed that benzidine acts as an electron-donating agent in their interaction with biomolecules. The planarity and electron affinity are the criteria influencing the toxic nature of benzidine.
    Keywords DFT ; toxicity ; chemical hardness ; chemical potential ; philicity ; polarizability ; Biochemistry ; QD415-436 ; Organic chemistry ; QD241-441 ; Chemistry ; QD1-999 ; Science ; Q ; DOAJ:Biochemistry ; DOAJ:Life Sciences ; DOAJ:Biology and Life Sciences
    Subject code 540 ; 541
    Language English
    Publishing date 2003-12-01T00:00:00Z
    Publisher BioChem Press
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

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