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Artikel ; Online: Phytocompounds from

Akdad, Mourad / Moujane, Soumia / Bouadid, Ismail / Benlyas, Mohamed / Eddouks, Mohamed

Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering

2022 Band 56, Heft 14, Seite(n) 1512–1523

Abstract: As an alternative strategy in combating the COVID-19 pandemic, phytoconstituents from medicinal plants are getting attention worldwide. The current investigation focused on the efficacy of the essential phytocompounds identified ... ...

Abstract	As an alternative strategy in combating the COVID-19 pandemic, phytoconstituents from medicinal plants are getting attention worldwide. The current investigation focused on the efficacy of the essential phytocompounds identified in
Mesh-Begriff(e)	Animals ; COVID-19/drug therapy ; Humans ; Molecular Docking Simulation ; Pandemics ; Protease Inhibitors/chemistry ; Protease Inhibitors/pharmacology ; Rats ; Rats, Wistar ; SARS-CoV-2
Chemische Substanzen	Protease Inhibitors
Sprache	Englisch
Erscheinungsdatum	2022-01-02
Erscheinungsland	England
Dokumenttyp	Journal Article
ZDB-ID	196584-0
ISSN	1532-4117 ; 0360-1226 ; 1077-1204 ; 1093-4529
ISSN (online)	1532-4117
ISSN	0360-1226 ; 1077-1204 ; 1093-4529
DOI	10.1080/10934529.2021.2020029
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel: Genetic diversity of Moroccan date palm revealed by microsatellite markers.

Khoulassa, Siham / Khurshid, Haris / Fokar, Mohamed / Eliddrissy, Hicham / Outeha, Youssef / Elfadil, Jamal / Essarioui, Adil / Benlyas, Mohamed / Mentag, Rachid / Elmoualij, Benaissa

Genetics and molecular biology

2023 Band 46, Heft 2, Seite(n) e20220021

Abstract: The genetic diversity between 23 Moroccan date palm cultivars collected from the National Palm Collection at the INRA (National Agricultural Research Institute) experimental field in Zagora was assessed using SSR markers that are specifically designed ... ...

Abstract	The genetic diversity between 23 Moroccan date palm cultivars collected from the National Palm Collection at the INRA (National Agricultural Research Institute) experimental field in Zagora was assessed using SSR markers that are specifically designed for date palm. Among the 16 tested SSR, 13 were successfully amplified, and were selected to carry out this study. 208 bands were amplified, ranging from 10 to 25 bands per cultivar with an average of 16 alleles per cultivar. The value of heterozygosity of the studied markers ranged from 0.11 to 0.30. The pairwise genetic distances between those cultivars ranged from 0.06 to 0.46. The hierarchical cluster analysis distributed the 23 genotypes into four different groups of one to ten cultivars.
Sprache	Englisch
Erscheinungsdatum	2023-06-05
Erscheinungsland	Brazil
Dokumenttyp	Journal Article
ZDB-ID	1445712-x
ISSN	1678-4685 ; 1415-4757
ISSN (online)	1678-4685
ISSN	1415-4757
DOI	10.1590/1678-4685-GMB-2022-0021
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel: Phytocompounds from Anvillea radiata as promising anti-Covid-19 drugs: in silico studies and in vivo safety assessment

Akdad, Mourad / Moujane, Soumia / Bouadid, Ismail / Benlyas, Mohamed / Eddouks, Mohamed

Journal of environmental science and health. 2021 Dec. 6, v. 56, no. 14

2021

Abstract	As an alternative strategy in combating the COVID-19 pandemic, phytoconstituents from medicinal plants are getting attention worldwide. The current investigation focused on the efficacy of the essential phytocompounds identified in Anvillea radiata to target the main protease (Mᵖʳᵒ) of SARS-COV-2 through molecular docking and dynamic analyses; in addition to the safety assessment of this herb in vivo. In silico, the 6LU7 structure of Mᵖʳᵒ was prepared as a target by Discovery Studio 2020. The virtual screening of phytocompounds from Anvillea radiata was performed through iGEMDOCK program, followed by an evaluation of the potential inhibitors based on the docking scores calculated using AutoDock Vina and MGL Tools programs, as well as complexes stability assessment through MD simulation. In vivo toxicity studies of Anvillea radiata aqueous extract were also conducted in Wistar rats. Among the phytocompounds evaluated in this study, 3,5-Dicaffeoylquinic acid, Spinacetin, 9α-Epoxyparthenolide, Hispidulin, Quercetin, jaceosidin, Nepetin, and isorhamnetin were predicted to have the highest binding affinity for the Main protease (Mᵖʳᵒ) target of SARS-CoV-2. The aqueous extract of Anvillea radiata did not induce any signs of toxicity. 3,5-Dicaffeoylquinic acid, Spinacetin, 9α-Epoxyparthenolide, jaceosidin, and isorhamnetin from Anvillea radiata were selected as potential inhibitors of SARS-Cov-2 to develop new drugs anti-COVID-19.
Schlagwörter	Anvillea garcinii subsp. radiata ; COVID-19 infection ; Severe acute respiratory syndrome coronavirus 2 ; chemical constituents of plants ; computer simulation ; environmental science ; isorhamnetin ; jaceosidin ; proteinases ; quercetin ; safety assessment ; toxicity
Sprache	Englisch
Erscheinungsverlauf	2021-1206
Umfang	p. 1512-1523.
Erscheinungsort	Taylor & Francis
Dokumenttyp	Artikel
ZDB-ID	196584-0
ISSN	1532-4117 ; 0360-1226 ; 1077-1204 ; 1093-4529
ISSN (online)	1532-4117
ISSN	0360-1226 ; 1077-1204 ; 1093-4529
DOI	10.1080/10934529.2021.2020029
Datenquelle	NAL Katalog (AGRICOLA)

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Artikel: Effect of supplementation with polyphenol extract of Thymus atlanticus on paraoxonase‐1 activity, insulin resistance, and lipid profile in high‐fat diet‐fed hamsters

Khouya, Tarik / Ramchoun, Mhamed / Hmidani, Abdelbassat / Amrani, Souliman / Benlyas, Mohamed / Kasbi Chadli, Fatima / Ouguerram, Khadija / Alem, Chakib

Journal of food biochemistry. 2022 Sept., v. 46, no. 9

2022

Abstract: Thymus atlanticus has been used by Moroccan people to treat a variety of health problems, particularly metabolic disorders. In this study, hamsters fed a high‐fat diet daily received distilled water (a positive control) or a single dose of Thymus ... ...

Abstract	Thymus atlanticus has been used by Moroccan people to treat a variety of health problems, particularly metabolic disorders. In this study, hamsters fed a high‐fat diet daily received distilled water (a positive control) or a single dose of Thymus atlanticus polyphenols (Pp) for 63 days. The negative control was fed a normal diet and received distilled water. Results showed that the supplementation of HFD with Pp significantly (p < .001) reduced the levels of MDA and LDL cholesterol, restored insulin level, and increased the activities of serum paraoxonase‐1 and HDL cholesterol levels, but did not affect (p > .05) the activity of superoxide dismutase and glutathione peroxidase when compared with the group feeding HFD alone. Thymus atlanticus could be an effective agent against dyslipidemia, oxidative stress, and insulin resistance. PRACTICAL APPLICATIONS: HFD consumption is a risk factor for oxidative stress and the development of metabolic disorders, such as hyperlipidemia and insulin resistance, which may result in atherosclerosis and related cardiovascular diseases, the leading causes of death globally. The management of these alterations is an important strategy to prevent and treat heart complications. Our results showed thatT. atlanticus effectively alleviated HFD‐induced hyperlipidemia and insulin resistance and improved PON1 activity. T. atlanticus is a source of biomolecules that may be an effective supplement for controlling HFD‐related metabolic disorders. Therefore, the findings of this study may be helpful in the preparation of effective supplements from T. atlanticus to control metabolic disorders and related complications.
Schlagwörter	atherosclerosis ; blood serum ; death ; glutathione peroxidase ; heart ; high density lipoprotein cholesterol ; high fat diet ; hyperlipidemia ; insulin ; insulin resistance ; lipid composition ; low density lipoprotein cholesterol ; oxidative stress ; polyphenols ; risk factors ; superoxide dismutase
Sprache	Englisch
Erscheinungsverlauf	2022-09
Erscheinungsort	John Wiley & Sons, Ltd
Dokumenttyp	Artikel
Anmerkung	JOURNAL ARTICLE
ZDB-ID	433846-7
ISSN	1745-4514 ; 0145-8884
ISSN (online)	1745-4514
ISSN	0145-8884
DOI	10.1111/jfbc.14225
Datenquelle	NAL Katalog (AGRICOLA)

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Artikel ; Online: Biochemical and toxicity evaluation of Retama sphaerocarpa extracts and in-silico investigation of phenolic compounds as potential inhibitors against HPV16 E6 oncoprotein.

Moujane, Soumia / Bouadid, Ismail / Bouymajane, Aziz / Younes, Filali Zegzouti / Benlyas, Mohamed / Mohammed, Bouachrine / Cacciola, Francesco / Vinci, Roberto Laganà / Tropea, Alessia / Mondello, Luigi / Altemimi, Ammar B / Eddouks, Mohamed / Moualij, Benaissa

Fitoterapia

2024 Band 175, Seite(n) 105923

Abstract: Cervical cancer is a type of cancer which affects the cervix cells. The conventional treatments for cervical cancer including surgery, chemotherapy, and radiotherapy are only effective in premature stages and less effective in late stages of this tumor. ... ...

Abstract	Cervical cancer is a type of cancer which affects the cervix cells. The conventional treatments for cervical cancer including surgery, chemotherapy, and radiotherapy are only effective in premature stages and less effective in late stages of this tumor. Therefore, the therapeutic strategies based on biologically active substances from plants are needed to develop for the treatment of cervical cancer. The aim of the present study was to assess in vivo toxicity, hematological and biochemical blood parameters in Wistar rats fed Retama sphaerocarpa aqueous leaf extract (RS-AE), as well as to perform in silico molecular docking studies and dynamic simulation of phenolic compounds against HPV16 oncoprotein E6 in order to identify potential inhibitors. RS-AE was found not to induce acute or sub-acute oral toxicity or significant alterations in hematological and biochemical blood parameters in Wistar rats. A total of 11 phenolic compounds were identified in RS-AE, including dihydrodaidzein glucuronide, chrysoperiol pentoside, genistin and vitexin, which turned out to have the highest binding affinity to HPV16 oncoprotein E6. Based on these results, these RS-AE phenolic compounds could be used as natural drugs against the HPV16 E6 oncoprotein.
Sprache	Englisch
Erscheinungsdatum	2024-03-28
Erscheinungsland	Netherlands
Dokumenttyp	Journal Article
ZDB-ID	412385-2
ISSN	1873-6971 ; 0367-326X
ISSN (online)	1873-6971
ISSN	0367-326X
DOI	10.1016/j.fitote.2024.105923
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; 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 Band 39, Heft 8, Seite(n) 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-Begriff(e)	Abietanes ; Drug Delivery Systems ; Early Detection of Cancer ; ErbB Receptors ; Hep G2 Cells ; Humans ; Ligands ; Molecular Docking Simulation ; Neoplasms ; Quantitative Structure-Activity Relationship
Chemische Substanzen	Abietanes ; Ligands ; dehydroabietic acid (0S5XP6S3AU) ; EGFR protein, human (EC 2.7.10.1) ; ErbB Receptors (EC 2.7.10.1)
Sprache	Englisch
Erscheinungsdatum	2020-05-04
Erscheinungsland	England
Dokumenttyp	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2020.1759452
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: Effect of supplementation with polyphenol extract of Thymus atlanticus on paraoxonase-1 activity, insulin resistance, and lipid profile in high-fat diet-fed hamsters.

Khouya, Tarik / Ramchoun, Mhamed / Hmidani, Abdelbassat / Amrani, Souliman / Benlyas, Mohamed / Kasbi Chadli, Fatima / Ouguerram, Khadija / Alem, Chakib

Journal of food biochemistry

2022 Band 46, Heft 9, Seite(n) e14225

Abstract: Thymus atlanticus has been used by Moroccan people to treat a variety of health problems, particularly metabolic disorders. In this study, hamsters fed a high-fat diet daily received distilled water (a positive control) or a single dose of Thymus ... ...

Abstract	Thymus atlanticus has been used by Moroccan people to treat a variety of health problems, particularly metabolic disorders. In this study, hamsters fed a high-fat diet daily received distilled water (a positive control) or a single dose of Thymus atlanticus polyphenols (Pp) for 63 days. The negative control was fed a normal diet and received distilled water. Results showed that the supplementation of HFD with Pp significantly (p < .001) reduced the levels of MDA and LDL cholesterol, restored insulin level, and increased the activities of serum paraoxonase-1 and HDL cholesterol levels, but did not affect (p > .05) the activity of superoxide dismutase and glutathione peroxidase when compared with the group feeding HFD alone. Thymus atlanticus could be an effective agent against dyslipidemia, oxidative stress, and insulin resistance. PRACTICAL APPLICATIONS: HFD consumption is a risk factor for oxidative stress and the development of metabolic disorders, such as hyperlipidemia and insulin resistance, which may result in atherosclerosis and related cardiovascular diseases, the leading causes of death globally. The management of these alterations is an important strategy to prevent and treat heart complications. Our results showed thatT. atlanticus effectively alleviated HFD-induced hyperlipidemia and insulin resistance and improved PON1 activity. T. atlanticus is a source of biomolecules that may be an effective supplement for controlling HFD-related metabolic disorders. Therefore, the findings of this study may be helpful in the preparation of effective supplements from T. atlanticus to control metabolic disorders and related complications.
Mesh-Begriff(e)	Animals ; Aryldialkylphosphatase/metabolism ; Cricetinae ; Diet, High-Fat/adverse effects ; Dietary Supplements ; Hyperlipidemias/metabolism ; Insulin Resistance ; Lipids ; Liver ; Plant Extracts/pharmacology ; Polyphenols/pharmacology ; Thymus Plant/chemistry
Chemische Substanzen	Lipids ; Plant Extracts ; Polyphenols ; Aryldialkylphosphatase (EC 3.1.8.1)
Sprache	Englisch
Erscheinungsdatum	2022-05-16
Erscheinungsland	United States
Dokumenttyp	Journal Article
ZDB-ID	433846-7
ISSN	1745-4514 ; 0145-8884
ISSN (online)	1745-4514
ISSN	0145-8884
DOI	10.1111/jfbc.14225
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel: 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 Band 5, Heft 9, Seite(n) 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
Sprache	Englisch
Erscheinungsdatum	2019-09-09
Erscheinungsland	England
Dokumenttyp	Journal Article
ZDB-ID	2835763-2
ISSN	2405-8440
ISSN	2405-8440
DOI	10.1016/j.heliyon.2019.e02446
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: 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 Sept., v. 5, no. 9 p.e02446-

2019

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: M₁, M₂, M₃ and M₁₁ showed less toxicity than the other studied molecules against algae, for daphnia the molecules M₁, M₂, M₃, M₈, M₁₀ and M₁₁ showed less toxicity than the reference molecule (Nortriptyline).
Schlagwörter	Drosophila melanogaster ; active sites ; amino acids ; computer simulation ; dopamine ; heterocyclic compounds ; intestinal absorption ; ligands ; new family ; prediction ; toxicity ; Theoretical chemistry ; Pharmaceutical chemistry ; Bioinformatics ; Biochemistry ; Triazolo-benzodiazepine ; Antidepressant activity ; Molecular docking ; ADMET properties ; Nortriptyline
Sprache	Englisch
Erscheinungsverlauf	2019-09
Erscheinungsort	Elsevier Ltd
Dokumenttyp	Artikel ; Online
Anmerkung	NAL-AP-2-clean ; Use and reproduction
ZDB-ID	2835763-2
ISSN	2405-8440
ISSN	2405-8440
DOI	10.1016/j.heliyon.2019.e02446
Datenquelle	NAL Katalog (AGRICOLA)

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Artikel ; Online: Towards potential inhibitors of COVID-19 main protease Mpro by virtual screening and molecular docking study

Moujane Soumia / Zaki Hanane / Moualij Benaissa / Filali Zegzouti Younes / Alem Chakib / Bouachrine Mohammed / Benlyas Mohamed

Journal of Taibah University for Science, Vol 14, Iss 1, Pp 1626-

2020 Band 1636

Abstract: The COVID-19 pandemic caused by SARS-CoV-2 has started in December 2019 in Wuhan, China, and become a global health problem. The SARS-COV-2 main protease (Mpro) play a crucial role in the multiplication and control of virus activity. Therefore, we assume ...

Abstract	The COVID-19 pandemic caused by SARS-CoV-2 has started in December 2019 in Wuhan, China, and become a global health problem. The SARS-COV-2 main protease (Mpro) play a crucial role in the multiplication and control of virus activity. Therefore, we assume that the inhibition of these enzymes inhibits viral replication. To determine potential inhibitors of this protease among existing chemical libraries, we have carried out a virtual screening of 300 antiviral molecules obtained by the ASINEX database. Nine molecules were chosen based on their stability with the target (Mpro), and the molecular docking study was carried out against the same target. These molecules showed higher binding affinities than the positive control to the active site of the same target (Mpro) and exhibit interactions with the amino acids responsible for the inhibitory activity of this enzyme (Cys145 and His 41). Then, these molecules were selected and chosen as potential inhibitors of SARS-Cov-2. Highlights Three hundred antiviral compounds obtained from the ASINEX database were subjected to a virtual screening against SARS-COV-2 main protease Mpro. Nine molecules were selected and were subjected to molecular docking against the same target to evaluate their stability and the mode of binding inside the active site. The nine molecules show favourable interactions with the two amino acids Cys145 and His41, which suggests that these molecules could have competitive inhibitory activity. against the Mpro target main protease The graphical abstract was created using BioRender.com
Schlagwörter	covid-19 ; sars-cov2 main protease mpro ; cysteine protease ; docking ; virtual screening ; asinex database ; Science (General) ; Q1-390
Thema/Rubrik (Code)	540
Sprache	Englisch
Erscheinungsdatum	2020-01-01T00:00:00Z
Verlag	Taylor & Francis Group
Dokumenttyp	Artikel ; Online
Datenquelle	BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

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