Yazar "Tchouar N." seçeneğine göre listele

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    Drug likeness scoring and quantitative structure anaplastic lymphoma kinase (ALK) inhibitors activities relationships of pyrazolone derivatives
    (American Scientific Publishers, 2018) Ouadah K.; Tchouar N.; Belaidi S.; Oukil O.; Cinar M.
    Series of twenty-four compounds was the field for applying multi-parameter optimization (MPO) methods and qualitative approximations of structural activity relationships in order to determine the role of various physico-chemical and quantum descriptors used in QSAR modeling as independent variables. Anaplastic lymphoma kinase (ALK) inhibitory activity was considered as a component in this study. In order to illustrate the quantitative relationships between the molecular descriptors and the activity of pyrazolone derivatives, we have applied a multiple linear regression (MLR) procedure. By adopting cross-validation with the leave-one-out method, we could estimate the predictability of models. Our results suggest a QSAR model based on the following descriptors: S, V, LogP, POL, Ref, HOMO, LUMO, E, , HBA, PSA and NRB, for the inhibitory activities against ALK. Results show high correlation between experimental and predicted activity values, indicating the validation and the good quality of the QSAR model. Copyright © 2018 American Scientific Publishers All rights reserved.
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    Qualitative and quantitative structure-activity relationships studies of quercetin derivatives as chemotherapeutic activity
    (American Scientific Publishers, 2018) Rouane A.; Tchouar N.; Kerassa A.; Cinar M.; Belaidi S.
    Qualitative and Quantitative structure activity relationship (SAR/QSAR) analysis was applied to eighteen Quercetin derivatives using a combination of various physicochemical, steric, electronic, and structural molecular descriptors. A multiple linear regression (MLR) procedure was used to model the relationships between molecular descriptors and the chemotherapeutic activity of the Quercetin derivatives. The stepwise regression method was used to derive the most significant models as a calibration model for predicting the inhibitory activity of this class of molecules. The best QSAR models were further validated by a leave one out technique as well as by the calculation of statistical parameters for the established theoretical models. High agreement between experimental and predicted inhibitory values, obtained in the validation procedure, indicated the good quality of the derived QSAR models. Copyright © 2018 American Scientific Publishers All rights reserved
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    Structural investigation, drug likeness scoring and structure activity/property relationships applied on 1,2,3-thiadiazole derivatives, with kinase inhibitors activity
    (Editura Academiei Romane, 2017) Oukil O.; Tchouar N.; Belaidi S.; Salah T.; Cinar M.
    All calculations and the equilibrium geometries of 1,2,3-thiadiazole have been performed using ab initio/HF, MP2 and DFT methods with different basis sets. The molecular electrostatic potential surface (MESP) that reveals centers of reactivity of the molecule and substitution effects of the molecular system have been studied using the HSAB principle (Hard Soft Acid and Base). Also, the multi-parameter optimization (MPO) methods and structure activity/property relationship studies were carried out on twenty-one molecules of 1,2,3-thiadiazole derivatives which are potent VEGFR-2/KDR kinase inhibitors. In the present work results such as net charges, bond lengths, dipole moments, QSAR properties, Lipinski’s parameters, Lipophilic Efficiency (LipE), have been calculated and discussed. (Figure Presented). © 2017, Editura Academiei Romane. All rights reserved.