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  1. Article ; Online: Design, 3D-QSAR, molecular docking, ADMET, molecular dynamics and MM-PBSA simulations for new anti-breast cancer agents

    Said El Rhabori / Marwa Alaqarbeh / Abdellah El Aissouq / Mohammed Bouachrine / Samir Chtita / Fouad Khalil

    Chemical Physics Impact, Vol 8, Iss , Pp 100455- (2024)

    2024  

    Abstract: Breast cancer is the most frequent form of malignant tumor in women, and represents a major public health problem due to its high mortality rate. Although a multitude of therapeutic options exist for control of this disease, the emergence of resistance ... ...

    Abstract Breast cancer is the most frequent form of malignant tumor in women, and represents a major public health problem due to its high mortality rate. Although a multitude of therapeutic options exist for control of this disease, the emergence of resistance to current pharmaceutical treatments underscores the urgency of developing new anti- breast cancer drugs, with a focus on reducing the adverse effects associated with current therapeutic agents. The present study concerns a new series of (23) compounds based on 1,4-quinone and quinoline derivatives to design candidate drugs against breast cancer. For this purpose, integrated computational techniques were applied, including 3D-QSAR, molecular docking and molecular dynamics simulations (MD). CoMFA and CoMSIA were used to build a robust and highly reliable 3D-QSAR models. To validate the model's predictive capabilities, an external validation was carried out. The results of the best model (CoMSIA/SEA) revealed that electrostatic, steric and hydrogen bond acceptor fields had a significant effect on the anti-breast cancer activity of molecules studied. In addition, evaluation of ADMET properties determined whether these newly designed ligands were likely to be selected as drug-candidates. To confirm the binding stability of the selected ligands to aromatase (3S7S) and validate the molecular docking results, molecular dynamics simulations lasting 100 nanoseconds were performed by calculating RMSD, RMSF, RoG, H-bond, SASA and MM-PBSA parameters. As a result, only one designed compound (ligand 5) emerged as the most promising drug candidate for experimental in vitro and in vivo testing, due to its potential inhibition of breast cancer.
    Keywords Breast cancer ; Qsar ; Molecular docking ; Molecular Dynamic ; ADMET ; Physics ; QC1-999 ; Chemistry ; QD1-999
    Subject code 540
    Language English
    Publishing date 2024-06-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: Identification of Novel SARS-CoV-2 Inhibitors

    Abdellah El Aissouq / Oussama Chedadi / Mohammed Bouachrine / Abdelkrim Ouammou

    Journal of Chemistry, Vol

    A Structure-Based Virtual Screening Approach

    2021  Volume 2021

    Abstract: The recent outbreak of the coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) in the last few months raised global health concern. Previous research described that remdesivir and ritonavir can be ... ...

    Abstract The recent outbreak of the coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) in the last few months raised global health concern. Previous research described that remdesivir and ritonavir can be used as effective drugs against COVID-19. In this study, we applied the structure-based virtual screening (SBVS) on the high similar remdesivir- and ritonavir-approved drugs, selected from the DrugBank database as well as on a series of ritonavir derivatives, selected from the literature. The aim was to provide new potent SARS-CoV-2 main protease (Mpro) inhibitors with high stability. The analysis was performed using AutoDock VINA implicated in the PyRx 0.8 tool. Based on the ligand binding energy, 20 compounds were selected and then analyzed by AutoDock tools. Among the 20 compounds, 3 compounds were selected as high-potent anti-COVID-19.
    Keywords Chemistry ; QD1-999
    Subject code 540
    Language English
    Publishing date 2021-01-01T00:00:00Z
    Publisher Hindawi Limited
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article ; Online: 2D-QSAR and docking study of a series of coumarin derivatives as inhibitors of CDK (anticancer activity) with an application of the molecular docking method

    Rania Kasmi / Elghalia Hadaji / Oussama Chedadi / Abdellah El Aissouq / Mohammed Bouachrine / Abdelkrim Ouammou

    Heliyon, Vol 6, Iss 8, Pp e04514- (2020)

    2020  

    Abstract: Quantitative Structure Activity Relationship (QSAR) analysis techniques are tools largely utilized in many research fields, including drug discovery processes.In this work electronic descriptors are calculated with the Gaussian 03W software using the DFT ...

    Abstract Quantitative Structure Activity Relationship (QSAR) analysis techniques are tools largely utilized in many research fields, including drug discovery processes.In this work electronic descriptors are calculated with the Gaussian 03W software using the DFT method with the BecKe 3-parameters exchange functional and Lee-Yang-Parr correlation functional, with Kohn and Sham orbitals (KS) developed on a Gaussian Basis of type 6-31G (d), in combination with five Lipinski parameters that have been calculated with ChemOffice software, in order to develop a statistically verified 2D-QSAR model able to predict the biological activity of new molecules belonging to the same range of coumarins rather than chemical synthesis and biological evaluations that require more time and resources. Two QSAR models against both MCF-7 and HepG-2 cell lines are obtained using the multiple linear regression method.The predictive power of these models has been confirmed by internal and external validation. The Leverage method was used to determine the domain of applicability of the 2D-QSAR models developed. The results indicate that the best QSAR model is the one that links the 2D descriptors with the CDK inhibitory activity of the cell line (HepG-2) R2 = 0.748, R2cv = 0.618, MSE = 0.03 for the learning series and R2 = 0.73, MSE = 0.18 for the test series. This model implies that coumarin inhibitory activity is strongly related to dipole moment and the number of hydrogen bond donors. The results obtained suggest the importance of studying structure-activity relationships as a principal axis in drug design. The docking procedure using AutoDOCK Tools was also used to understand the mechanisms of molecular interactions and consequently, to develop new inhibitors.
    Keywords Pharmaceutical chemistry ; Theoretical chemistry ; DFT ; Coumarin ; MLR ; Validation ; Science (General) ; Q1-390 ; Social sciences (General) ; H1-99
    Subject code 540
    Language English
    Publishing date 2020-08-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Article ; Online: Molecular Docking, Drug likeness Studies and ADMET prediction of Flavonoids as Platelet-Activating Factor (PAF) Receptor Binding

    Mohammed BOUACHRINE / Larbi Elmchichi / Abdellah El Aissouq / Assia BELHASSAN / Hanane Zaki / Abdelkrim Ouammou / Tahar Lakhlifi

    Chemical Review and Letters, Vol 4, Iss 3, Pp 145-

    2021  Volume 152

    Abstract: Studies and scientific research indicate that the platelet-activating factor (PAF) is a major pro-inflammatory mediator in the initiation and development of cancer. There is also evidence confirming that PAF is an integral part of suppressing the immune ... ...

    Abstract Studies and scientific research indicate that the platelet-activating factor (PAF) is a major pro-inflammatory mediator in the initiation and development of cancer. There is also evidence confirming that PAF is an integral part of suppressing the immune system and promoting the appearance of a malignant tumor. For this reason, it is useful to analyze the molecular docking data of eleven flavonoids derivatives isolated from the active leaf extracted from chromolaena odorata with their anti-PAF activity. As a result, it is evident that the natural product of flavonoids may have a positive effect in the development of both therapeutic and preventive agents for platelet activating factor (PAF) antagonist and suggests potential guidelines for the design of PAF inhibitors. Based on the docking score analysis, drug likeness study, and ADMET prediction. We found that six compounds respect all drug-likeness rules and can be used as a potent molecule for inhibition of platelet activating factor (PAF).
    Keywords flavonoids ; platelet-activating factor (paf) ; docking study ; admet ; Chemistry ; QD1-999
    Subject code 306
    Language English
    Publishing date 2021-05-01T00:00:00Z
    Publisher Iranian Chemical Science and Technologies Association
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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