A5077031117- Computational Drug Discovery Methods
- Synthesis and biological activity
- Analytical Chemistry and Chromatography
- HIV/AIDS drug development and treatment
- Click Chemistry and Applications
- Crystallization and Solubility Studies
- Advanced Chemical Physics Studies
- X-ray Diffraction in Crystallography
- Protein Degradation and Inhibitors
- Metabolomics and Mass Spectrometry Studies
- Heterotopic Ossification and Related Conditions
- Advanced Chemical Sensor Technologies
- Multicomponent Synthesis of Heterocycles
- HIV Research and Treatment
- Chemical Thermodynamics and Molecular Structure
- Chemical Synthesis and Analysis
- Hydrogen Storage and Materials
- Hepatitis C virus research
- Protein Structure and Dynamics
- Ubiquitin and proteasome pathways
- Synthesis and Characterization of Heterocyclic Compounds
- Orthopaedic implants and arthroplasty
- Synthesis and Biological Evaluation
- Hemophilia Treatment and Research
- Spectroscopy and Chemometric Analyses
Cadi Ayyad University
2015-2025
Université Mohammed VI Polytechnique
2023-2025
Sup de Co Marrakech
2021
Laboratoire de Chimie Moléculaire et Thioorganique
2016
Hôpital 20 Août
2012-2013
Centre Hospitalier Universitaire Ibn Rochd
2011-2012
Centre National de la Recherche Scientifique
1993-2003
École Nationale Supérieure d'Ingénieurs de Caen
1993-1994
Back-propagation neural networks (NNs) are useful for the study of quantitative structure–activity relationships or structure–property correlations. Models between structure and boiling point (bp) 150 alkanes were constructed by means a multilayer network (NN) using back-propagation algorithm. The results our NN compared with those other models from literature, found to be better. points then predicted removing 15 compounds (test set) 135 molecules as training set. Using same process, all in...
In the present study, we used benzimidazolone as a starting material to efficiently synthesize several hybrid compounds of pyrazole derivatives by 1,3-dipolar cycloaddition reaction. These were obtained in average yields and characterized NMR (1H 13C) HRMS analysis. The antioxidant activity synthesized 5(a-c) 6(a-c) was evaluated using vitro reduction assays, including ferric reducing power (FRAP) total capacity (TAC). results indicated that products 5c, 6b, 6c exhibit higher compared...
TMPRSS4, a transmembrane serine protease type II, is associated with various pathological illnesses. It has been found to activate SARS-CoV-2, enhance viral infection of human small-intestinal enterocytes and overexpressed in different types cancers. Therefore, this study aims disover potential TMPRSS4 inhibitors that have better binding affinity than the approved inhibitors: 2-hydroxydiarylamide tyroserleutide. Since no 3D-structure known for structural models domain were developed. The...
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection is a serious global public health threat. The evolving strains of SARS-CoV-2 have reduced the effectiveness vaccines. Therefore, antiviral drugs against are urgently needed. main protease (Mpro) an extremely potent target due to its pivotal role in virus replication and low susceptibility mutation. In present study, quantitative structure-activity relationship (QSAR) study was performed design new molecules that might...
A nonlinear quantitative structure-anti-HIV-1-activity relationship (QSAR) study was investigated in a series of 1-[2-hydroxyethoxy-methyl]-6-(phenylthio) thymine] (HEPT) derivatives acting as nonnucleoside reverse transcriptase inhibitors (NNRTIs). This QSAR has been undertaken by three-layered neural network (NN) using molecular descriptors known to be responsible for the anti-HIV-1 activity. The usefulness model and nonlinearity between activity have clearly demonstrated. obtained...
Hepatitis C virus (HCV) is a serious disease that threatens human health. Despite consistent efforts to inhibit the virus, it has infected more than 58 million people, with 300,000 deaths per year. The HCV nonstructural protein NS5A plays critical role in viral life cycle, as major contributor replication and assembly processes. Therefore, its importance evident all currently approved combination treatments. present study identifies new potential compounds for possible medical use against...
From the perspective of possible antiviral and antibacterial activity vanadium‐based complexes, we report synthesis new Schiff base ligand ( L 4 ) a Schiff‐base‐vanadium complex C 2 ). Both were characterized by Fourier transform infrared spectroscopy Nuclear magnetic resonance techniques. Single‐crystal X‐ray Diffraction analysis has been used to confirm structure . In addition, 1–4 1–3 tested for their effects against Escherichia coli Staphylococcus aureus Among compounds, demonstrated...
Abstract A variety of novel thiazolidin‐4‐one himachalene derivatives were designed and synthesized through hetero‐cyclization thiosemicarbazone analogs that have previously exhibited strong anticancer activity. The products 2 a – 4 f completely characterized by 1 H NMR, 13 C IR, HRMS later submitted for in vitro evaluation their activity cytotoxicity on panel four human cancer cell lines ( i.eHT‐1080, MCF‐7, A‐549, MDA‐MB‐231). Most the evaluated compounds showed potent antiproliferative...
Ebola virus disease is a deadly pathogenic with fatality rate of 25–90 % as recorded in previous outbreaks. The Virus glycoprotein (EBOV-GP) plays crucial role the entry viruses into human cells, making it an interesting target for therapeutic discovery. Therefore, inhibiting this protein can directly limit replication and progression at early stage infection. present study focuses on design novel potent EBOV-GP inhibitors using multiple computational techniques. In context, two QSAR models...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPredicting Carcinogenicity of Polycyclic Aromatic Hydrocarbons from Back-Propagation Neural NetworkDidier Villemin, Driss Cherqaoui, and Abdelhalim MesbahCite this: J. Chem. Inf. Comput. Sci. 1994, 34, 6, 1288–1293Publication Date (Print):November 1, 1994Publication History Published online1 May 2002Published inissue 1 November 1994https://pubs.acs.org/doi/10.1021/ci00022a010https://doi.org/10.1021/ci00022a010research-articleACS PublicationsRequest...
In this paper, we describe the synthesis and structural characterization of 1-(cyclohex-1-en-1-yl)-3-(prop-2-yn-1-yl)-1,3-dihydro-2H-benzimidazol-2-one (2) via IR, NMR (1H 13C), HRMS. The crystal structure isolated organic compound 2 was confirmed through single-crystal X-ray diffraction analysis. experimental results regarding molecular geometry intermolecular interactions within are in accordance with DFT calculations Hirshfeld surface
In this study, a novel series of 1,2,3-triazolyl-benzimidazolone derivatives have been synthesized by click reaction azides with benzimidazolones 2a–b. The latter compounds were prepared excellent yields (85–97%), the structures products determined spectral analysis. Then, X-rays crystallographic analysis compound 7a revealed self-assembling properties. new heterocycles evaluated for their in vitro antimicrobial activities against Gram-positive and Gram-negative bacteria fungi strains. most...
Models of the relationships between structure and musk odour tetralin indan compounds were elaborated with a multilayer neural network using back-propagation algorithm. The was used to classify studied into two categories (musk or non-musk). cross-validation procedure assess predictive power network. Each molecule described by eight global parameters: five steric three electronic descriptors. network's results successfully compared those given k-Nearest Neighbours Bayesean methods, both in...
Quantitative Structure Activity Relationships (QSAR or SAR) have helped scientists to establish mathematical relationships between molecular structures and their biological activities. In the present article, SAR studies been carried out on 89 tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine (TIBO) derivatives using different classifiers, such as support vector machines, artificial neural networks, random forests, decision trees. The goal is propose classification models that will be able...
The application of neural networks to the study quantitative structure-activity relationship (QSAR) mutagenic aromatic and heteroaromatic nitro compounds is reported. results obtained are compared with given by a multiple linear regression. It shown that prediction more accurate than regression analysis prediction.
The hepatitis C virus is a communicable disease that gradually harms the liver leading to cirrhosis and hepatocellular carcinoma. Important therapeutic interventions have been reached since discovery of disease. However, its resurgence urges need for new approaches against this malady. NS4B receptor one important proteins Hepatitis Virus RNA replication acts by mediating different viral properties. In work, we opt explore relationships between molecular structures biologically tested...
Catalytic hydrogenation of β-himachalene, the main constituent Atlas cedar's essential oil, led to formation β-8,9-dihydrohimachalene (2,6,6,9-tetramethylbicyclo[5.4.0]undeca-1-ene). This latter when treated with palladium(II) chloride gives neutral bis(chloro)-bridged cyclopalladated dimers, [Pd2C12(C15H25)2] (di-μ-chloro-bis{[(1,2,15-η)-2,6,6,9-tetramethylbicyclo[5.4.0]undeca-1-ene]palladium), a high regio- and stereoselectivity, which is stable under air moisture. Its reaction...