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Article ; Online: Can Cannabinoids Suppress the Cytokines Cascade in Patients with Coronavirus Disease COVID-19? A mini-review

Zaki, Hanane / Bouachrine, Mohammed

Coronaviruses

2020 Volume 01

Abstract: Coronavirus disease-2019 (COVID-19), caused by SARS-CoV-2, has started in Wuhan China in December 2019 and becomes a global pandemic. According to WHO, more than fourteen million cases are reported and thousands of casualties worldwide (until July 18, ... ...

Abstract	: Coronavirus disease-2019 (COVID-19), caused by SARS-CoV-2, has started in Wuhan China in December 2019 and becomes a global pandemic. According to WHO, more than fourteen million cases are reported and thousands of casualties worldwide (until July 18, 2020) . Most of the COVID-19 patients have symptoms such as fever, feeling tired, dry cough. Some people may also experience aches and pains, nasal congestion, a runny nose, and diarrhea. So far doctors have been using treatment to relieve symptoms and give patients' immune systems time to regain control of this virus. Many studies have highlighted the important role of cytokine cascades in the death rate in COVID-19 patients. Therefore, inhibition of this phenomenon has become a very important target in the clinical management of this disease. With this idea, in this minireview, we will focus on the potential role of cannabinoids in the suppression of cytokines cascades in patients with COVID-19 and their importance in the clinical management of this disease.
Keywords	covid19
Language	English
Publisher	Bentham Science Publishers Ltd.
Publishing country	nl
Document type	Article ; Online
ISSN	2666-7967
DOI	10.2174/2666796701999200915144255
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Molecular docking analysis of N-substituted Oseltamivir derivatives with the SARS-CoV-2 main protease.

Belhassan, Assia / Chtita, Samir / Zaki, Hanane / Lakhlifi, Tahar / Bouachrine, Mohammed

Bioinformation

2020 Volume 16, Issue 5, Page(s) 404–410

Abstract: 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 ... ...

Abstract	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 H5N1 with the Novel Coronavirus main protease (2019-nCoV). We describe the optimal binding features of Oseltamivir derivatives with the SARS-Cov-2 main protease (Code PDB: 6LU7) for further consideration.
Keywords	covid19
Language	English
Publishing date	2020-05-31
Publishing country	Singapore
Document type	Journal Article
ZDB-ID	2203786-X
ISSN	0973-2063
ISSN	0973-2063
DOI	10.6026/97320630016404
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Article ; Online: New dehydroabietic acid (DHA) derivatives with anticancer activity against HepG2 cancer cell lines as a potential drug targeting EGFR kinase domain. CoMFA study and virtual ligand-based screening.

Zaki, Hanane / Belhassan, Assia / Benlyas, Mohamed / Lakhlifi, Tahar / Bouachrine, Mohammed

Journal of biomolecular structure & dynamics

2020 Volume 39, Issue 8, Page(s) 2993–3003

Abstract: 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 ...

Abstract	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 Molecular Field Analysis studies, we performed those methods on Dehydroabietic Acid-Based Acylhydrazones against HepG2 human cancer cell line. The statistical results are encouraging with Q2 equal to 0.527 and R2 equal to 0.962. The predictive ability of this model was determined using a test set of Dehydroabietic Acid-Based Acylhydrazones that gave an acceptable predictive correlation (R2test) value of 0.614. The developed model guides to design five new molecules with enhanced activity as potential drugs. On the other hand to determine a potential target to these ligands we have established a virtual screening using reverse docking with the most active molecule and 42 antiproliferative targets. Based on the affinity of complex ligand-Target, the intracellular domain of EGFR shows high stability. This suggests that our designed molecules can inhibit the target EGFR which is an important target on targeted therapy of many types of cancer.Communicated by Ramaswamy H. Sarma.
MeSH term(s)	Abietanes ; Drug Delivery Systems ; Early Detection of Cancer ; ErbB Receptors ; Hep G2 Cells ; Humans ; Ligands ; Molecular Docking Simulation ; Neoplasms ; Quantitative Structure-Activity Relationship
Chemical Substances	Abietanes ; Ligands ; dehydroabietic acid (0S5XP6S3AU) ; EGFR protein, human (EC 2.7.10.1) ; ErbB Receptors (EC 2.7.10.1)
Language	English
Publishing date	2020-05-04
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2020.1759452
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Article ; Online: Molecular docking of potential cytotoxic alkylating carmustine derivatives 2-chloroethylnitrososulfamides analogues of 2-chloroethylnitrosoureas.

Soudani, Wafa / Hadjadj-Aoul, Fatima Zohra / Bouachrine, Mohammed / Zaki, Hanane

Journal of biomolecular structure & dynamics

2020 Volume 39, Issue 12, Page(s) 4256–4269

Abstract: The objective of this work was the molecular modelling by bio-isostery of 2-chloroethylnitrosoureas CENU into 2-chloroethylnitrososulfamides CENS derived from Carmustine. We evaluated the pharmacodynamic profile of the new chemical class by studying ... ...

Abstract	The objective of this work was the molecular modelling by bio-isostery of 2-chloroethylnitrosoureas CENU into 2-chloroethylnitrososulfamides CENS derived from Carmustine. We evaluated the pharmacodynamic profile of the new chemical class by studying molecular docking using innovative software. Good molecular docking scores were obtained through Auto-dock vina of the PyRx 0.8 software, the energy of the complexes formed (Target-Ligand) during the interaction varies from - 5,400 to -5,700 Kcal/mol, the total average between the 45 conformers is -5,213 Kcal/mol. The results were validated by Auto-dock vina 1.5.6 in collaboration with the Molecular Chemistry and Natural Substances Laboratory at the Meknes Faculty of Science - Morocco, a range of -4,900 to -5,100 Kcal/mol was noted for CENS complexes derived from Carmustine with the 2DND target, reflecting a better CENS chemical affinity to the biological target and the stability of the ligand-DNA complex, compared with the analogue reference Carmustine with a score of - 4,700 Kcal/mol. By superimposing the results of molecular docking, analysis of data from the study of electrophilia based on load transfer ECT and publications on CENS, we can predict that inter-strand crosslink is likely to occur between the Guanine dG22 of strand B and the Cytosine dC3 of strand A, located in the poly dA-poly dT segment end within the narrow minor groove of the DNA target (2DND). The molecular docking study was a preliminary approach to understand the therapeutic mode of action of CENS.Communicated by Ramaswamy H. Sarma.
MeSH term(s)	Antineoplastic Agents ; Carmustine ; Humans ; Ligands ; Models, Molecular ; Molecular Docking Simulation
Chemical Substances	Antineoplastic Agents ; Ligands ; Carmustine (U68WG3173Y)
Language	English
Publishing date	2020-06-16
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2020.1776638
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Article: In silico

Belhassan, Assia / Chtita, Samir / Zaki, Hanane / Alaqarbeh, Marwa / Alsakhen, Nada / Almohtaseb, Firas / Lakhlifi, Tahar / Bouachrine, Mohammed

Journal of molecular structure

2022 Volume 1258, Page(s) 132652

Abstract: 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. ... ...

Abstract	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) with the active site of SARS-CoV-2 main protease was carried out. The results of molecular docking indicate that the structures with best binding energy in the binding site of the studied enzyme (lowest energy level) are observed for the compounds; Folacin, Riboflavin, and Phylloquinone oxide (Vitamin K1 oxide). A Molecular Dynamic simulation was carried out to study the binding stability for the selected vitamins with the active site of SARS-CoV-2 main protease enzyme. Molecular Dynamic shows that Phylloquinone oxide and Folacin are quite unstable in binding to SARS-CoV-2 main protease, while the Riboflavin is comparatively rigid. The higher fluctuations in Phylloquinone oxide and Folacin indicate that they may not fit very well into the binding site. As expected, the Phylloquinone oxide exhibits small number of H-bonds with protein and Folacin does not form a good interaction with protein. Riboflavin exhibits the highest number of Hydrogen bonds and forms consistent interactions with protein. Additionally, this molecule respect the conditions mentioned in Lipinski's rule and have acceptable ADMET proprieties which indicates that Riboflavin (Vitamin B2) could be interesting for the antiviral treatment of COVID-19.
Language	English
Publishing date	2022-02-18
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	194476-9
ISSN	0022-2860 ; 0377-046X
ISSN	0022-2860 ; 0377-046X
DOI	10.1016/j.molstruc.2022.132652
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Article: Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach

Belhassan, Assia / En-nahli, Fatima / Zaki, Hanane / Lakhlifi, Tahar / Bouachrine, Mohammed

Life sciences. 2020 Dec. 01, v. 262

2020

Abstract: 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- ...

Abstract	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 docking study of these molecules in the active site of SARS-CoV-2 main protease. The result indicate that Molecules N° 3, 7 and 14 have more binding energy with SARS-CoV-2 main protease recently crystallized (pdb code 6LU7) in comparison with the other imidazole derivatives and the two drug; Chloroquine and hydroxychloroquine. Because of the best energy of interaction, these three molecules could have the most potential antiviral treatment of COVID-19 than the other studied compounds. The structures with best affinity in the binding site of the protease have more than 3 cycles and electronegative atoms in the structure. This may increase the binding affinity of these molecules because of formation of π-bonds, halogen interactions and/or Hydrogen bond interactions between compounds and the enzyme. So, compounds with more cycles and electronegative atoms could have a potent inhibition of SARS-CoV-2 main protease.
Keywords	Severe acute respiratory syndrome coronavirus 2 ; active sites ; chloroquine ; energy ; halogens ; hydrogen bonding ; imidazole ; proteinases
Language	English
Dates of publication	2020-1201
Publishing place	Elsevier Inc.
Document type	Article
Note	NAL-light
ZDB-ID	3378-9
ISSN	1879-0631 ; 0024-3205
ISSN (online)	1879-0631
ISSN	0024-3205
DOI	10.1016/j.lfs.2020.118469
Database	NAL-Catalogue (AGRICOLA)

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Article: Study of novel triazolo-benzodiazepine analogues as antidepressants targeting by molecular docking and ADMET properties prediction.

Belhassan, Assia / Zaki, Hanane / Benlyas, Mohamed / Lakhlifi, Tahar / Bouachrine, Mohammed

Heliyon

2019 Volume 5, Issue 9, Page(s) e02446

Abstract: 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 ... ...

Abstract	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). Most ligands formed H-bond with amino acid Phe43, Asp46, Asp475, Tyr123, Ser421 and/or Gln316 and also exhibited Pi and Pi-Pi interactions with amino acid residues Tyr124, Phe319, Phe43, Phe325, Ala479 and Val120. In silico ADME evaluations of compounds showed more than 96% intestinal absorption for all compounds. During in vitro Toxicity properties prediction, the Triazolo-benzodiazepines derivatives: M
Language	English
Publishing date	2019-09-09
Publishing country	England
Document type	Journal Article
ZDB-ID	2835763-2
ISSN	2405-8440
ISSN	2405-8440
DOI	10.1016/j.heliyon.2019.e02446
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Article ; Online: Assessment of asthma treatment against SARS CoV-2 by using a computer approach

Hajji Halima / El Khatabi Khalil / Zaki Hanane / En-nahli Fatima / Hajji Lhossain / Lakhlifi Tahar / Ajana Mohammed Aziz / Bouachrine Mohammed

E3S Web of Conferences, Vol 319, p

2021 Volume 01024

Abstract: The disease caused by the coronavirus is called COVID-19. The degree of infection varies from one person to another. According to the data collected to date, people with asthma and obesity are over-represented among adults hospitalized for COVID-19. The ... ...

Abstract	The disease caused by the coronavirus is called COVID-19. The degree of infection varies from one person to another. According to the data collected to date, people with asthma and obesity are over-represented among adults hospitalized for COVID-19. The reason is very simple: COVID-19 is a disease that particularly attacks the respiratory system, including the lungs. This pandemic has led us to return to plants. Modern medicine has found its success thanks to traditional medicine, the effectiveness of which comes from medicinal plants. Currently, in China, many people believe in the miraculous power of plants, boosting their immunity to protect against asthma. Therefore, this work aimed to study components of natural origin that have an anti-asthma effect that can be considered as the panacea against Covid-19, by using the most important method, which is molecular docking. In this research, we performed a molecular docking study on molecules naturally occurring molecules based on the recently crystallized SARS CoV-2 protein (pdb code 7C6S). ADMET prediction was performed for the selected inhibitors. The results of molecular docking and ADMET prediction support the potential of the five selected molecules to be further developed as novel inhibitors for the treatment of SARS CoV-2.
Keywords	Environmental sciences ; GE1-350
Language	English
Publishing date	2021-01-01T00:00:00Z
Publisher	EDP Sciences
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach.

Belhassan, Assia / En-Nahli, Fatima / Zaki, Hanane / Lakhlifi, Tahar / Bouachrine, Mohammed

Life sciences

2020 Volume 262, Page(s) 118469

Abstract	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 docking study of these molecules in the active site of SARS-CoV-2 main protease. The result indicate that Molecules N° 3, 7 and 14 have more binding energy with SARS-CoV-2 main protease recently crystallized (pdb code 6LU7) in comparison with the other imidazole derivatives and the two drug; Chloroquine and hydroxychloroquine. Because of the best energy of interaction, these three molecules could have the most potential antiviral treatment of COVID-19 than the other studied compounds. The structures with best affinity in the binding site of the protease have more than 3 cycles and electronegative atoms in the structure. This may increase the binding affinity of these molecules because of formation of π-bonds, halogen interactions and/or Hydrogen bond interactions between compounds and the enzyme. So, compounds with more cycles and electronegative atoms could have a potent inhibition of SARS-CoV-2 main protease.
MeSH term(s)	Aminoquinolines/pharmacology ; Binding Sites/drug effects ; COVID-19/drug therapy ; Chloroquine/pharmacology ; Coronavirus 3C Proteases/antagonists & inhibitors ; Hydroxychloroquine/pharmacology ; Imidazoles/chemistry ; Imidazoles/pharmacology ; Molecular Docking Simulation ; Molecular Structure ; Pandemics ; Protease Inhibitors/pharmacology ; SARS-CoV-2/drug effects ; SARS-CoV-2/enzymology
Chemical Substances	Aminoquinolines ; Imidazoles ; Protease Inhibitors ; 7-chloro-4-aminoquinoline (1198-40-9) ; Hydroxychloroquine (4QWG6N8QKH) ; Chloroquine (886U3H6UFF) ; Coronavirus 3C Proteases (EC 3.4.22.28)
Keywords	covid19
Language	English
Publishing date	2020-09-18
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	3378-9
ISSN	1879-0631 ; 0024-3205
ISSN (online)	1879-0631
ISSN	0024-3205
DOI	10.1016/j.lfs.2020.118469
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Article ; Online: Computational Prediction of 3,5-Diaryl-1H-Pyrazole and spiropyrazolines derivatives as potential acetylcholinesterase inhibitors for alzheimer disease treatment by 3D-QSAR, molecular docking, molecular dynamics simulation, and ADME-Tox.

El Alaouy, Moulay Ahfid / Alaqarbeh, Marwa / Ouabane, Mohamed / Zaki, Hanane / ElBouhi, Mohamed / Badaoui, Hassan / Moukhliss, Youness / Sbai, Abdelouahid / Maghat, Hamid / Lakhlifi, Tahar / Bouachrine, Mohammed

Journal of biomolecular structure & dynamics

2023 , Page(s) 1–14

Abstract: The efficacy of 40 synthesized variants of 3,5-diaryl-1H-pyrazole and spiropyrazoline' derivatives as acetylcholinesterase inhibitors is verified using a quantitative three-dimensional structure-activity relationship (3D-QSAR) by comparative molecular ... ...

Abstract	The efficacy of 40 synthesized variants of 3,5-diaryl-1H-pyrazole and spiropyrazoline' derivatives as acetylcholinesterase inhibitors is verified using a quantitative three-dimensional structure-activity relationship (3D-QSAR) by comparative molecular field analysis (CoMFA) and molecular similarity index analysis (CoMSIA) models. In this research, different field models proved that CoMSIA/SE model is the best model with high predictive power compared to several models (Qved
Language	English
Publishing date	2023-09-01
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2023.2252116
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