Assia Belhassan

Université Moulay Ismail | UMI · Department of Chemistry

As new drug development is a long process, reuse of bioactives may be the answer to new epidemics; thus, screening existing bioactive compounds against a new SARS-CoV-2 infection is an important task. With this in mind, we have systematically screened potential odorant molecules in the treatment of this infection based on the affinity of the select...

The antioxidant power of eugenol and vitamin C was examined by analyzing the ability of these ligands to bind to the NADPH oxidase protein target and evaluating their bond interactions with critical residues. The results confirm that docked ligands are more stable in the specified active region of 2CDU during a MD simulation of 100 ns and 2CDU prot...

COVID-19 is a zoonotic viral disease caused by the SARS-CoV-2 virus. Its abrupt outbreak has caused a tremendous challenge to public health systems due to the rapid spread of the virus. In this sense, a great deal of work has been focused on finding substances from herbal plants to be used against this virus. In order to investigate the molecular i...

Context: A bacterial biofilm is a cluster of bacterial cells embedded in a self-produced matrix of extracellular polymeric substances such as DNA, proteins, and polysaccharides. Several diseases have been reported to cause by bacterial biofilms, and difficulties in treating these infections are of concern. This work aimed to identify the inhibitor...

COVID-19 pandemic caused by very severe acute respiratory syndrome coronavirus -2(SARS-CoV-2) agent is an ongoing major global health concern. The disease has caused more than 452 million affected cases and more than 6 million death worldwide. Hence, there is an urgency to search for possible medications and drug treatments. There are no approved...

Benzimidazole is an important heterocyclic organic compound which has a structural analogy to nucleotides found in human body and hence is an important pharmacophore in medicinal chemistry. The anti-cancer activities for a diverse set of benzimidazole as anti-cancer agents against breast cancer cell line (MCF7) assay have been subjected to 3D-QSAR...

Malaria due to the plasmodium falciparum parasite is one of the major threats to millions of people worldwide, which is usually transmitted to humans by the bite of female anopheles mosquitoes. For this reason, the design of new chemotherapeutic drugs against this parasite infection is important; with this idea, a series of Thiazinoquinones have be...

COVID-19 is a new infectious disease caused by SARS-COV-2 virus of the coronavirus Family. The identification of drugs against this serious infection is a significant requirement due to the rapid rise in the positive cases and deaths around the world. With this concept, a molecular docking analysis for vitamins and their derivatives (28 molecules)...

A forty-two compounds series of potential epidermal growth factor receptor kinase inhibitors of Pyrazole derivatives containing thiourea analogs have been subjected to 3D-QSAR (3-Dimensional Quantitative Structural-Activity Relationship) studies using CoMFA (Comparative Molecular Field Analysis) and CoMSIA (Comparative Molecular Similarity Indices...

In this study, Crocin, Digitoxigenin, Beta-Eudesmol, and Favipiravir were docked in the active site of SARS-CoV-2 main protease (PDB code: 6LU7). The docking study was followed by Molecular Dynamics simulation. The result indicates that Crocin and Digitoxigenin are the structures with the best affinity in the studied enzyme's binding site. Still, M...

2D-QSPR is a Physico-chemical modeling method studied the quantitative structure-property relationship was implemented to study the phenomenon of released retention of odorant compounds in pectin gels PG-0.8 and PG-0.4 (two different mass concentrations of pectin 0.8% and 0.4%), this method is able to determine the molecular properties and then und...

In the present, study we analyzed the electronic properties of Steviol, the Stevia rebaudiana metabolite, and its interaction with antiapoptotic protein BCL-2. The ionization potential and electrophilicity index values were evaluated in the framework of the DFT, and these values suggest that Steviol may form ligand-receptor interactions. Also, the...

Covid-19 is an emerging infectious disease caused by coronavirus SARS-CoV-2. Due to the rapid rise in deaths resulted from this infection all around the world, the identification of drugs against this new coronavirus is an important requirement. Among the drugs that can fight this type of infection; natural products are substances that serve as sou...

The antifungal agents are compounds having the ability to cure fungal infections which are caused by microscopic fungi and yeasts. There are several types of fungal infections, such as candida albicans, Cryptococcus neofomans, and trichophytonrubrum. In this study, we studied particularly trichophytonrubrum using two dimensional quantitative struct...

A forty-two compounds series of potential epidermal growth factor receptor kinase inhibitors of Pyrazole derivatives containing thiourea analogs have been subjected to 3D-QSAR (3-Dimensional Quantitative Structural-Activity Relationship) studies using CoMFA (Comparative Molecular Field Analysis) and CoMSIA (Comparative Molecular Similarity Indices...

In the present study, we performed a computational study to gain insights on the binding mode and high affinity of pregabalin, its inactive isomer (R-pregabalin) and gabapentin when modulating voltage-gated calcium channels. Quantum chemical descriptors were evaluated at two different levels of theory (ωB97XD and B3LYP-D3) for the three molecules....

Chemometrics and Intelligent Laboratory Systems Available online 3 February 2021, 104266 In Press, Journal Pre-proofWhat are Journal Pre-proof articles? QSAR study of unsymmetrical aromatic Disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods Author links open overlay panelSamirChti...

Background: Corona Virus Disease 2019 (COVID-19) pandemic threatens patients, societies and healthcare systems around the world. There is an emergent need to search for possible medications. Objective: This article intends to use virtual screening and molecular docking methods to find potential inhibitors that can respond to COVID-19 from existing...

The identification of drugs against the new coronavirus (SARS-CoV-2) is an important requirement. Natural products are substances that serve as sources of beneficial chemical molecules for the development of effective therapies. In this study, 187 natural compounds from Algerian herbal medicines were docked in the active site of SARS-CoV-2 main pro...

The main objective of this study is to develop 2D- and 3D-QSAR statistical models for a series consisting of 28 molecules. The authors started with a 2D study based on principal component analysis (PCA), multiple linear regression (RLM), and nonlinear regression (RNLM). The models were developed using 28 molecules with a pIC50 between 5.70 and 6.70...

Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7-chloro-4-aminoquinoline against novel Coronavirus (SARS-CoV-2). In this study, we carried out...

Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7-chloro-4-aminoquinoline against novel Coronavirus (SARS-CoV-2). In this study, we carried out a...

For their biological properties and particularly for their anticancer activities, chalcones are widely studied. In this work, we have submitted diverse sets of chalcone derivatives to the 3D-QSAR (3-dimensional quantitative structural-activity relationship) to study their anticancer activities against HTC116 (human colon cancer), relying on the 3-d...

The identification of chemotherapeutic drugs against Novel Coronavirus (2019-nCoV) is a significant requirement due to the rapid rise in deaths due to Corona Viral Infection all around the world. Therefore, it is of interest to document the molecular docking analysis data of 32 N-substituted Oseltamivir derivatives inhibitors of influenza virus H5N...

Liver cancer has become the third type of cancer that causes death; this is why the design of new chemotherapeutic drugs against this disease is a major need. With this idea, a series of Dehydroabietic Acid-Based Acylhydrazones have been used to generate a CoMFA model to design new anticancer agents. In this study, we employed a Comparative Molecul...

The new Corona-virus, recently called the severe acute respiratory syndrome Coronavirus (SARS-CoV-2) appears for the first time in China and more precisely in Wuhan. Natural herbal remedies have long been the main, if not the only, remedy in the oral tradition for treating illnesses. Modern medicine has known its success thanks to traditional medic...

Pancreatic cancer is an aggressive cancer, usually with poor prognosis, as it is mostly discovered at an advanced stage of development where treatment is challenging. Using principal components analysis (PCA) of variable selection, multiple linear regression (MLR), multiple non-linear regression (MNLR) and the artificial neural network (ANN), 2D-QS...

Pancreatic cancer is an aggressive cancer, usually with poor prognosis, as it is mostly discovered at an advanced stage of development where treatment is challenging. Using principal components analysis (PCA) of variable selection, multiple linear regression (MLR), multiple non-linear regression (MNLR) and the artificial neural network (ANN), 2D-QS...

Pancreatic cancer is an aggressive cancer, usually with poor prognosis, as it is mostly discovered at an advanced stage of development where treatment is challenging. Using principal components analysis (PCA) of variable selection, multiple linear regression (MLR), multiple non-linear regression (MNLR) and the artificial neural network (ANN), 2D-QS...

Insilico modelling studies were executed on thirty two N-substituted Oseltamivir derivatives as inhibitors of influenza virus H5N1. Robust validated quantitative structure-activity relationship (QSAR) approaches have been investigated to explore the important structural requirements essential to design potent anti-influenza virus H5N1 inhibitors. T...

In this study, 29 volatile alkylated phenols were subjected to a quantitative structure retention relationships (QSRR) studies; we have developed two-and three-dimensional quantitative structure retention relationships (2D-and 3D-QSRR) for this series; and these molecules were subjected to a 2D-QSRR analysis for their retention property using stepw...

In this study, we have selected a series of a new family of molecules bearing Triazolo-benzodiazepines, an eleven membered heterocyclic ring has been studied for antidepression activity. Docking studies suggested that all the eleven ligands interacted well within active site of Drosophila melanogaster dopamine transporter (dDAT) (PDB ID: 4M48). Mos...

In this study, we have established two-dimensional quantitative structure propriety relationships (2D-QSPR) model, for a group of 78 molecules based on pyrazine, these molecules were subjected to a 2D-QSPR analyze for their odors thresholds propriety using stepwise Multiple Linear Regression (MLR). The 35 parameters are calculated for the 78 studie...

As continuation of our research work on the development and prediction of retention/release property of odorant molecules in Water and pectin gels, in this research, on the one hand, we investigate to establish the quantitative structure property relationship (QSPR) of the retention/release property of odorant molecules in dairy gels using principa...

In work, a series of thirty-eight Indole derivatives known for their antiproliferative activity were studied by QSAR methods (Quantitative-Structure-Activity-Relationship). Multiple Linear Regression (MLR) and Multiple Non-Linear Regression (MNLR) were used in model development. Refined models have been evaluated using the Leverage approach and the...

The first step in the perception of an odor is the activation of one or more olfactory receptors (ORs) following binding of the odorant molecule to the OR. The compounds (4Z)-hex-4-en-1-ol and 2-methyl butyl 2-methyl butanoate are two important odorant molecules known as food flavor. In this research, we have investigated the potential targets for...

The quantitative structure-activity relationship (QSAR) of sixty 2-phenylimidazopyridines derivatives with anti-Human African Trypanosomiasis (anti-HAT) activity has been studied by using the density functional theory (DFT) and statistical methods. Becke's three-parameter hybrid method and the Lee-Yang-Parr B3LYP functional employing 6–31G(d) basis...

As continuation of our research work on the development and optimization of olfactive property of odorant molecules, we have developed the three-dimensional quantitative structure propriety relationships (3D-QSPR) for a series of 78 molecules based on pyrazine, these molecules were subjected to a 3D-QSPR analyze for their odors thresholds propriety...

Prediction of the biodegradability of organic pollutants is an ecologically advantageous for estimating the environmental fate of chemicals. This study was aimed at developing models for predicting the biodegradability of aromatic water pollutants. For that purpose, 34 single-benzene ring compounds, with different biodegradability values were studi...

Article history: Accepted 11/04/2018 Heterocyclic molecules manelly indoles derivatives have displayed a large diversity of biological activity profiles and many studies have focused mainly their therapeutic effect. It is noticed that the biological activity solidly depends on the kind and the location of the substituents in their molecules. The Mu...

Article history:

In order to initiate the process of determining how the molecular level receptor-odorant interactions are related to odor perception, we used the SWISS-MODEL modeling server to predict the three dimensional (3D) structure of the human olfactory receptor (hOR1G1). The model was refined using minimization and side-chain optimization using SCWRL. We t...

An integrated approach physicochemistry and structures property relationships has been carried out to study the odorant molecules retention/release phenomenon in the water. This study aimed to identify the molecular properties (molecular descriptors) that govern this phenomenon assuming that modifying the structure leads automatically to a change i...

ACD/ChemSketch, MarvinSketch, and ChemOffice programs were used to calculate several molecular descriptors of 51 odorant molecules (15 alcohols, 11 aldehydes, 9 ketones and 16 esters). The best descriptors were selected to establish the quantitative structure property relationship (QSPR) of the retention/release property of odorant molecules p...