Zobrazeno 1 - 10 of 18 pro vyhledávání: '"Halima Hajji"'
1
Akademický článek
ADMET profiling and molecular docking of pyrazole and pyrazolines derivatives as antimicrobial agents
Autor: Fatima EN-NAHLI, Halima HAJJI, Mohamed OUABANE, Mohammed Aziz AJANA, Chakib SEKATTE, Tahar LAKHLIFI, Mohammed BOUACHRINE
Publikováno v: Arabian Journal of Chemistry, Vol 16, Iss 11, Pp 105262- (2023)
In the present study, a Molecular Docking and in silico ADMET analysis were performed to identify the possible inhibitory effect of 23 molecules, pyrazole and pyrazolines derivatives, on Escherichia coli and to predict the absorption, distribution, m
Externí odkaz: https://doaj.org/article/0b11fa6a9f0d4071ac3d825007229f4c
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2
Akademický článek
Structure-odor relationship in pyrazines and derivatives: A physicochemical study using 3D-QSPR, HQSPR, Monte Carlo, molecular docking, ADME-Tox and molecular dynamics
Autor: Mohamed OUABANE, Kamal TABTI, Halima HAJJI, Mhamed ELBOUHI, Ayoub KHALDAN, Khalid ELKAMEL, Abdelouahid SBAI, Mohammed Aziz AJANA, Chakib SEKKATE, Mohammed BOUACHRINE, Tahar LAKHLIFI
Publikováno v: Arabian Journal of Chemistry, Vol 16, Iss 11, Pp 105207- (2023)
In this study, using both 2D-QSPR and 3D-QSPR approaches, to understand the structure-odor relationship of 78 1–4-pyrazine odorant molecules and to use this knowledge for the design of new food and flavor products. According to our results, the dev
Externí odkaz: https://doaj.org/article/a852833650f14d338691bee2df8ef16f
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3
Akademický článek
Catastrophic Collision Between Obesity and COVID-19 Have Evoked the Computational Chemistry for Research in Silico Design of New CaMKKII Inhibitors Against Obesity by Using 3D-QSAR, Molecular Docking, and ADMET
Autor: Halima HAJJI, Fatima En-nahli, Ilham Aanouz, Hanane Zaki, Tahar Lakhlifi, Mohammed Aziz Ajana, Mohammed Bouachrine
Publikováno v: Orbital: The Electronic Journal of Chemistry, Vol 13, Iss 4, Pp 316-327 (2021)
The purpose of the paper is to discuss the various methods and computational approaches, which are used in computer-aided drug design. For this reason, pyrimidine and azaindole derivatives have been used to study the inhibitory activity of CaMKKII. I
Externí odkaz: https://doaj.org/article/2de8e061e7034d82ab7c54adcf94206a
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4
Akademický článek
In-Silico Molecular Modeling Studies to Identify Novel Potential Inhibitors of HPV E6 Protein
Autor: Moujane Soumia, Halima Hajji, Mohamed El Mzibri, Filali Zegzouti Younes, Bouachrine Mohammed, Benlyas Mohamed, Moualij Benaissa
Publikováno v: Vaccines, Vol 10, Iss 9, p 1452 (2022)
The etiological agent of some anogenital tract cancers is infection with the high-risk human papillomavirus (HPV). Currently, prophylactic vaccines against HPV have been validated, but the presence of drug treatment directed against the infection and
Externí odkaz: https://doaj.org/article/5945eed73ea54c5f814c17c8cb2c6866
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6
Study of dipolar 1.3 cycloaddition reaction by DFT method, as well as study of antibacterial activity of two isomers 1.4 and 1.5 on two therapeutic targets E. coli and Helicobacter pylori, by molecular docking
Autor: Mohammed Aziz AJANA, Abdessadak OUMAYMA, Halima HAJJI, Yassıne KOUBI, Tahar LAKHLIFI, Mohammed BOUACHRINE
Publikováno v: Volume: 5, Issue: 2 46-55
Turkish Computational and Theoretical Chemistry
A study was carried out on the 1.3 dipolar cycloaddition reaction between Phenylethyne and Benzyl (diazyn-1-ium-1-yl) azanide, using the different theoretical approaches, to know precisely the reaction path, and the regioselectivity of reaction, as w
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::73c00e6eaf7d514a440caebff4e85963
https://doi.org/10.33435/tcandtc.1020278
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7
High-throughput virtual screening approach of natural compounds as target inhibitors of plasmepsin-II
Autor: Fatima En-nahli, Soukayna Baammi, Halima Hajji, Marwa Alaqarbeh, Tahar Lakhlifi, Mohammed Bouachrine
Publikováno v: Journal of biomolecular structuredynamics.
Plasmepsin II is a key enzyme in the life cycle of the Plasmodium falciparum parasite responsible for malaria, a disease that is causing deaths on a worldwide scale. Recently, plasmepsin II enzyme has gained much importance as an attractive drug targ
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c579b006f57ea232073d50f4e36bc7f1
https://pubmed.ncbi.nlm.nih.gov/36469727
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8
Catastrophic Collision Between Obesity and COVID-19 Have Evoked the Computational Chemistry for Research in Silico Design of New CaMKKII Inhibitors Against Obesity by Using 3D-QSAR, Molecular Docking, and ADMET
Autor: Fatima En-nahli, Halima Hajji, Mohammed Aziz Ajana, Tahar Lakhlifi, Ilham Aanouz, Hanane Zaki, Mohammed Bouachrine
Publikováno v: Orbital: The Electronic Journal of Chemistry, Vol 13, Iss 4, Pp 316-327 (2021)
The purpose of the paper is to discuss the various methods and computational approaches, which are used in computer-aided drug design. For this reason, pyrimidine and azaindole derivatives have been used to study the inhibitory activity of CaMKKII. I
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::02ef0941614ee06fe6646cee615b533d
http://orbital.ufms.br/index.php/Chemistry/article/view/1608
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9
In silico identification of 1,2,4-triazoles as potential Candida Albicans inhibitors using 3D-QSAR, molecular docking, molecular dynamics simulations, and ADMET profiling
Autor: Soukaina Bouamrane, Ayoub Khaldan, Halima Hajji, Reda El-mernissi, Marwa Alaqarbeh, Nada Alsakhen, Hamid Maghat, Mohammed Aziz Ajana, Abdelouahid Sbai, Mohammed Bouachrine, Tahar Lakhlifi
Publikováno v: Molecular diversity.
Fluconazole and Voriconazole are individual antifungal inhibitors broadly adopted for treating fungal infections, including Candida Albicans. Unfortunately, these medicines clinically used have significant side effects. Consequently, the improvement
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::66a3cb2c739d85aef926f095e59ed30c
https://pubmed.ncbi.nlm.nih.gov/36239842
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10
Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular dynamics simulation, and pharmacokinetic ADMET parameters
Autor: Halima Hajji, Marwa Alaqarbeh, Tahar Lakhlifi, Mohammed Aziz Ajana, Nada Alsakhen, Mohammed Bouachrine
Publikováno v: Computers in biology and medicine. 150
SARS-COV-2 virus causes (COVID-19) disease; it has become a global pandemic since 2019 and has negatively affected all aspects of human life. Scientists have made great efforts to find a reliable cure, vaccine, or treatment for this emerging disease.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4a2c3574abbed17135fd71c268f3be2
https://pubmed.ncbi.nlm.nih.gov/36257276
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