Browsing by Author "Belaidi, S"

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    COMPUTATIONAL SCREENING AND QSAR STUDY ON A SERIES THEOPHYLLINE DERIVATIVES AS ALDH1A1 INHIBITORS
    (university of el oued/جامعة الوادي, 2021-05-01) Fadel, F Z; Tchouar, N; Belaidi, S; Soualmia, F; Oukil, O; Ouadah, K
    In the present study, we explored a series of molecules with anticancer activity, so that qualitative and quantitative studies of the structure-activity relationship (SAR/QSAR) were performed on seventeen theophylline derivatives. These are inhibitors of ALDH1A1. The present study shows the importance of quantum chemical descriptors, constitutional descriptors and hydrophobicity to develop a better QSAR model, whose studied descriptors are LogP, MW, Pol, MR, S, V, HE, DM, EHOMO and ELUMO. A multiple linear regression (MLR) and artificial neural networks (ANN) procedure was used to design the relationships between molecular descriptors and the inhibition of ALDH1A1 by theophylline derivatives. The validation and good quality of the QSAR model are confirmed by a strong correlation between experimental and predicted activity
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    MOLECULAR DOKING AND ADMET STUDIES OF AMINO-PYRIMIDINE DERIVATIES AS MYCOBACTERIUM TUBERCULOSIS SER/THR PROTEIN KINASES B INHIBITORS
    (university of eloued -جامعة الوادي, 2019-05-01) Khamouli1, S; Belaidi, S; Lanez2, T
    We used the molecular docking method with Molegro software and we calculate ADME-T properties using Marvin Sketch and preADMET. The 29 amino-pyrimidines ligands were examined for docking studies with PknB (PDB Code: 2FUM).The Moldock score of the best three ligands L9, L12 and L21 are-161.475, -152.003 and-143.359 Kcal/Mol. These percentage shows that these candidature ligands have high binding energy percentage than the native MIX ligand. The ligand L21 has the human intestinal absorption (HIA), Caco-2 cell permeability, and plasma protein binding values of 85.48, 6.312 (nm/Sec.) and 93.097% respectively, which are comparable to MIX and the other ligands L9, L12. This computational study helped to prove that the ligand L21 have the ability to kill the Mycobacterium tuberculosis by inhibiting the expression of protein kinase B.