ZEYNEB Benramdane
بن رمضان زينب
zeyneb.benramdane@univ-msila.dz
0771000002
- Departement of Chemistry
- Faculty of Sciences
- Grade PHd
About Me
Master. in Department of chemisty-University of Msila
DomainSciences de la Matière
Research Domains
Organic synthesis Phytochemistry Semisynthesis and Bioactive molecules Medicinal chemistry Molecular modeling
FiliereChimie
Organic Chemistry
Location
Msila, Msila
Msila, ALGERIA
Code RFIDE- 18-09-2020
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Master
Phytochemical investigation of the n-BuOH extract of Scilla lingulata using LC-ESI/MS technique, enriched with molecular docking studies - 1997-01-30 00:00:00
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ZEYNEB Benramdane birthday
- 2024-12-15
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2024-12-15
Preliminary DFT calculation and chemical reactivity of natural extracted flavonoids with molecular modelling targeting acetylcholinesterase AChE receptor
Molecular modeling, powered by advanced computational methods, is revolutionizing the development of new drugs from both natural and synthetic resources. These theoretical approaches enable researchers to identify and refine natural bioactive compounds as promising lead candidates in drug discovery, thereby enhancing the likelihood of success in developing highly effective-targeted treatments. In our current investigation, we applied density functional theory DFT calculations at the B3LYP/6-311G (d) level to three key flavonoids (P1, P2, and P3) mainly derived from Chinese medicinal plants [1,2]. Structure optimization, frontier molecular orbitals (HOMO and LUMO), and chemical reactivity descriptors were explored, analysed and discussed. Given the high in vitro acetylcholinesterase AChE inhibitory activity of compound P2 [3] and the promising results obtained from its electronic properties through DFT calculations, molecular docking was performed using AutodockVina, targeting Human AChE (PDB ID:7XN1). Correlating the electronic behaviour and reactivity of P2 with its biological effect was essential. Consequently, strong hydrophobic and hydrophilic interactions were established between P2 scaffold and the active amino acids of AChE pocket, forming a complex with a binding affinity of -9.7 kcal/mol. P2 arranged similarly with the standard drugs donepezil and tacrine. In conclusion, these theoretical studies provide novel insights into the reactivity of the selected flavonoid P2 as a potent AChE inhibitor, which aligns with experimental findings. Keywords: DTF calculations, flavonoids, chemical reactivity, docking, AChE.
Citation
zeyneb BENRAMDANE , ,(2024-12-15), Preliminary DFT calculation and chemical reactivity of natural extracted flavonoids with molecular modelling targeting acetylcholinesterase AChE receptor,The First International Congress on Recent Advances in Mathematical, Physical and Chemical Sciences (1st-ICRAMPCS 2024) December 15-17, 2024. Constantine. Algeria,University of Constantine
- 2024-11-27
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2024-11-27
Computational DFT Study, Molecular docking, and Reactivity Assessment and of Naturally Extracted Flavonoids: Targeting FGFR3 Kinase and HIF-1α Receptors
The integration of molecular modeling and advanced computational methods has become essential in modern drug development, facilitating the identification and optimization of bioactive compounds. These approaches enhance the drug discovery process by increasing the potential for successful development of targeted therapies. In this study, we employed density functional theory (DFT) calculations at the B3LYP/6-311G(d) level to investigate the electronic properties of three key flavonoids (F1, F2, and F3) primarily isolated from several medicinal plants[1]. Structural optimization, frontier molecular orbitals (HOMO and LUMO), and chemical reactivity descriptors were analyzed. Particular focus was placed on flavonoid F3 due to its demonstrated FGFR3 kinase and HIF-1α inhibitory activities[2,3], supported by both in vitro and in vivo experimental data. The DFT calculations revealed promising electronic properties for F3, which prompted us to further explore its interactions with FGFR3 kinase (4K33) and HIF-1α (3KCX) receptors through molecular docking using the SwissDock online server. Docking results revealed strong hydrophobic and hydrophilic interactions between F3 and key active site residues of the FGFR3 kinase and HIF-1α receptors. In conclusion, our theoretical investigations offer valuable insights into the chemical reactivity and inhibitory activities of F3, supporting its role as a promising candidate for targeted inhibition of FGFR3 kinase and HIF-1α. Keywords: DFT, Flavonoids, Docking, FGFR3 Kinase and HIF-1α receptors.
Citation
zeyneb BENRAMDANE , ,(2024-11-27), Computational DFT Study, Molecular docking, and Reactivity Assessment and of Naturally Extracted Flavonoids: Targeting FGFR3 Kinase and HIF-1α Receptors,7th International Symposium on Chemistry (CIC-7 2024) Batna University; Algeria NOVEMBER 27-29, 2024,University of Batna
- 2024-10-16
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2024-10-16
Antibacterial assessment of natural flavonoids: In silico examination
The majority of plant-derived flavonoids were initially identified as antibacterial barriers, serving to protect plants from microbial infections. Consequently, numerous studies have demonstrated the efficacy of these phytochemicals as antimicrobial agents through in vitro assays. Pectolinarin, a natural glycosylated flavone, has shown significant inhibitory effects against Escherichia coli and Staphylococcus aureus strains, with IC50 values of 0.25 µg/mL and 0.39 µg/mL, respectively. However, its aglycone form, pectolinarigenin, exhibits moderate activity against S. aureus (IC50 49.8 µM). The increasing resistance of bacterial strains such as E. coli (PREC) and S. aureus (MRSA) to existing antibacterial drugs underscores the need for novel natural antibacterial agents targeting these resistant strains. Filamentous temperature-sensitive protein Z (FtsZ) besides membrane-anchored protein (ZipA) are potential targets for further development in the anti-bacterial therapy as well as the necessary of exploring bacterial DNA/gyraseB from both strains as a key target of antibacterial agents. In view of this, the current molecular docking study using AutodockVina, was carried out to examine the binding interactions of the natural flavonoids pectolinarin, pectolinarigenin with the pockets of FtsZ / ZipA proteins and DNA/gyraseB, comparing with the known drug levofloxacin. As a result, all the tested compounds showed satisfactory binding affinities range from -6.1 to -9.2 Kcal/mol through creating both hydrophobic and hydrogen bindings to the active pockets of the selected targets (PDB ID E.cli: 6F86, 1S1J, S.aureus: 4DXD, 3G7B), comparing to those of the reference ligand levofloxacin which exhibited binding affinities ranging from -6.4 to 8.1 Kcal/mol. Subsequently, these results suggest that pectolinarin could be considered as an interesting antimicrobial lead compound. Key words: Flavonoids, AutodockVina, Escherichia coli, Staphylococcus aureus, FtsZ, gyraseB
Citation
zeyneb BENRAMDANE , ,(2024-10-16), Antibacterial assessment of natural flavonoids: In silico examination,1st International Conference on Applied Microbiology and Biotechnology (1st ICAMB-2024),University of Bejaia
- 2024-09-15
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2024-09-15
Molecular docking examination of anti-Parkinson’s property of some reported pectolinarin derivatives: From bioactive phytochemicals to lead compounds
Parkinson’s disease (PD) is a prevalent neurodegenerative disorder affecting the nigrostriatal pathway in the brain owing to the accumulation of by-product and deficiency in dopamine neurotransmitter. Patients diagnosed with PD are commonly prescribed dopaminergic agents such as L-Dopa, Safinamide, and Istradefylline. While L-Dopa stand out as one of the most reliable and effective anti-parkinsonian agents, the chronic use of such medications can lead to adverse effects complicating their pharmacotherapy. Herein, recent studies have underscored the significance of both Monoamine oxidase B (MAO-B) and Adenosine (A2AAR) receptors as key targets in evaluating novel plant-derived drugs, including flavonoids, for the treatment of neurodegenerative disorders such as PD. In the current investigation, we intend to predict the interactions that may occur between Monoamine oxidase B and Adenosine A2AAR targets and pectolinarin derivatives, including its aglycone, pectolinarigenin. As a result, molecular docking simulation using AutodockVina software showed that pectolinarigenin may exhibit an inhibitory effect toward MAO-B (-9.4 Kcal/mol) and AA2AR (-7.8 Kcal/mol) targets through establishing significant interactions with key amino acids, comparing to the standard inhibitors safinamide (-9.2 Kcal/mol) and xanthine (-7.2 Kcal/mol), respectively. These finding could provide precious insight for designing lead compounds for PD treatment based on the structural framework of pectolinarigenin.
Citation
zeyneb BENRAMDANE , ,(2024-09-15), Molecular docking examination of anti-Parkinson’s property of some reported pectolinarin derivatives: From bioactive phytochemicals to lead compounds,2nd National Seminar on Phytochemistry, pharmacology and phytotherapy (SNPPP-2), University of Batna,University of Batna
- 2024-05-05
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2024-05-05
Molecular docking prediction of isolated flavonoids from Hyacinthoides lingulata against Alzhiemer’s disease: Cholinesterase receptors (AChE and BuChE)
Alzheimer’s disease (AD) is a progressive neurodegenerative disorder characterized by the loss of cognition and impaired intellectual ability and functionality. Over the years, patients diagnosed with AD are often given tacrine, donepezil, rivastigmine and galantamine drugs. Nonetheless, side effects can significantly impair the life quality for patients, and limit the therapeutic indications of these drugs. Based on the cholinergic hypothesis, acetylcholinoesterase (AChE) and butylrylcholinoesterase (BChE) have been selected as key targets in developing novel drugs against AD. In the current investigation, we intend to predict the sort of interactions that may occur between AChE and BChE targets and glycosylated apigenin and luteolin from Hyacinthoides lingulata, to investigate how the type, number, and position of saccharides could affect the interactions. Molecular docking calculation using AutoDockVina software was conducted to rationalize the probable binding affinity and orientation of those phytochemicals. This study revealed that compounds apigenin 7-O-(glucosyl-(1´´´→2´´) – rhamnoside (HL-10) and luteolin 7-O-(glucosyl-(1´´´→2´´)-glucoside)-3´-O-rhamnoside (HL-8) might inhibit the enzymatic activity of AChE (PDB ID: 1QTI) and BuChE (PDB ID: 4BDS), respectively. Keywords: Molecular docking, AutodockVina, glycosylation, Flavonoids, AChE and BuChE targets
Citation
zeyneb BENRAMDANE , ,(2024-05-05), Molecular docking prediction of isolated flavonoids from Hyacinthoides lingulata against Alzhiemer’s disease: Cholinesterase receptors (AChE and BuChE),2ème Colloque National De Chimie (2CNC@2024), Msila, Mai 5-6, 2024,Université Mouhamed Boudiaf, Msila
- 2023-10-23
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2023-10-23
In silico molecular docking prediction of isolated flavonoids from Hyacinthoides lingulata against Parkinson’s disease: Adenosine A2A receptor
Parkinson's disease (PD) is a chronic neuro‐degenerative disorder characterized by impairment in various motor and nonmotor functions of the body. Over the years, patients diagnosed with PD are often given dopaminergic agents such as L-Dopa, Amantadine, Safnamide, and Istradefylline. Nonetheless, side effects can significantly impair the life quality for patients, and limit the therapeutic indications of a drug [1-3]. In the current investigation, we intend to predict the sort of interactions that may occur between A2AR target and glycosylated apigenin and luteolin [4], to investigate also how the type, number, and position of saccharides could affect the interactions. Molecular docking calculation using AutoDockVina software was conducted to rationalize the probable binding affinity and orientation of those phytochemicals. This study revealed that compounds 7, 10, 5, and 2 might play the role of antagonists toward A2AR (PDB ID: 3REY) target.
Citation
zeyneb BENRAMDANE , ,(2023-10-23), In silico molecular docking prediction of isolated flavonoids from Hyacinthoides lingulata against Parkinson’s disease: Adenosine A2A receptor,2 nd National Conference on Applied Sciences and Advanced Materials (NCASAM-23),ENSET–Skikda
- 2023-03-15
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2023-03-15
Preliminary phytochemical and biological investigations of Linaria gharbensis crude extracts
Introduction and objectives: According to the published studies, Linaria species (Plantaginaceae) were considered as a potent source of biomolecules that displayed a wide range of biological properties. Therefore, this study came with the objective to compare the effect of extraction methods on the yield and polyphenol_flavonoid contents of L.gharbensis (this plant was reported for the first time). Material and methods: The extraction procedures were performed using Maceration, Infusion, Ultrasound bath, and Soxhlet apparatus. The qualitative study was subjected to chemical tests, While the quantitative analyses were evaluated using the Folin-Ciocalteu reagent and Aluminium Chloride (AlCl3) method. The obtained extracts were tested against bacterial strains namely E. coli, S. aureus, and P. aeruginosa, using the disk diffusion method. Results: The qualitative analysis revealed a strong presence of flavonoids and a remarkable presence of triterpenoids and cardiac glycosides. The quantitative analyses showed that the sonication and soxhletation methods with MeOH gave higher polyphenol content (34.350 ± 5.873, 28.649 ± 8.911 μg GAE/mg EE respectively). Higher flavonoid contents were observed for sonication and soxhletation methods with MeOH (34.013 ± 4.365, 29.674 ± 2.395 μg QE/mg EE respectively). The antibacterial evaluation of the extracts obtained by different methods of extraction has displayed no activity against the three available bacterial strains. Conclusion/Outlook: The soxhletation method performed the suitable method of extraction of L. gharbensis in term of correlating the yield to the highest total phenolic and flavonoid contents observed. Hence, further researches should be achieved in this species to separate and identify its different metabolites; it must be also evaluated for more in vitro and in vivo assessments. Keywords: Extraction methods, Sonication, Soxhletation, Total phenolic, Flavonoid contents, Linaria gharbensis.
Citation
zeyneb BENRAMDANE , Thamere CHERIET, Tarek HAMEL, Hichem HAZMOUNE and Ramdane SEGHIRI, ,(2023-03-15), Preliminary phytochemical and biological investigations of Linaria gharbensis crude extracts,1er Webinaire International: Valorisation et Exploitation des Plantes d’Intérêt Écologique et Économique,Université Abbes Laghrour Khenchela
- 2022-12-13
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2022-12-13
The effect of extraction method on yield, phytochemical analysis, polyphenol/flavonoid contents, and antibacterial assessment of an Linaria extracts
From folk medicinal uses to phytochemical and biological studies, Linaria species (Plantaginaceae) have been extensively studied. Moreover, it is important to note that the main reason behind placing Linaria species in the category of a subject of interest is their ability to contain different bioactive molecules. A suitable example is pectolinarin, and its derivatives, which are well known for their powerful biological effects. Therefore, this study came with the objective to compare the effect of extraction methods (Maceration, Soxletation, Sonication, and Infusion) on the yield and polyphenol_flavonoid contents of Linaria gharbensis. The phytochemical study was carried on two parts; the first one was about the qualitative analysis that revealed a strong presence of flavonoids and a remarkable presence of triterpenoids and cardiac glycosides. Whereas, the second part was about the quantitative analysis, evaluating the contents of flavonoids and polyphenols. The results were shown that the sonication and soxhletation with MeOH gave higher polyphenol content (34.350 ± 5.873, 28.649 ± 8.911 μg GAE/mg EE respectively). Higher flavonoid contents were observed for Sonication and soxhletation with MeOH as well (34.013 ± 4.365, 29.674 ± 2.395 μg QE/mg EE respectively). The antibacterial evaluation of the extracts obtained by different methods of extraction has displayed no activity against three available bacterial strains E. coli, S. aureus, and P. aeruginosa, this result is quietly in accordance with the literature. (This study affords the first preliminary phytochemical investigation and antibacterial property of Linaria gharbensis). Keywords: Linaria gharbensis, Extraction methods, Soxhletation, Sonication, Total phenolic, Flavonoid contents.
Citation
Thamere CHERIET , zeyneb BENRAMDANE , ,(2022-12-13), The effect of extraction method on yield, phytochemical analysis, polyphenol/flavonoid contents, and antibacterial assessment of an Linaria extracts,1 er Seminaire National sur les substances bioactives: Substance naturelle aujourd’hui, médicament prometteur demain !,université de M'sila
- 2022-10-23
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2022-10-23
Phytochemical investigation, in vitro assessment of anti-inflammatory and hemostatic activities of Hyacinthoides lingulata (Poir.) Rothm extract
Introduction & Objectives: Medicinal plants are well known as an important potential source of therapeutic or curative aids, which are involved in treating human diseases. Nowadays, several studies were focused on the isolation, structure identification and biological behaviors of the phytochemicals that are present in this valuable source. In that perspective, the current research work aims at casting light on the chemical composition, anti-inflammatory and hemostatic activities of the Algerian endemic plant Hyacinthoides lingulata [1] (Poir.) Rothm (Asparagaceae) HL. Methodology (Material and methods): The structures of the flavones were elucidated by analyzing ESI-MS (negative and positive ionization modes) and UV spectra. The in vitro anti-inflammatory effect of HL was carried out by human red blood cell membrane stabilization method which includes heat and hypo tonicity induced hemolysis. The hemostatic activity was evaluated by measuring the coagulation time of decalcified plasma after recalcification. Results and Discussion: The use of LC-ESI-MS technique for the purpose of investigating phytochemically the n-butanol extract, allowed us to identify the chemical structure of 10 glycosylated derivatives of apigenin and luteolin flavones. The in vitro examination of protecting membrane stability of erythrocytes resulted in showing high inflammatory inhibition in both heat (84.70 ± 0.24%) and hypotonic-induced hemolysis (79.45 ± 0.12%). Furthermore, the same plant extract showed also a remarkable hemostatic effect established by measuring the coagulation time (15.95 ± 1.05 s at a dose of 1mg/mL) of decalcified plasma. These results can be clarified by the richness of the n-butanol extract with flavonoid compounds [2– 4]. Conclusion: In the final analysis, the bioactive compounds identification and anti-inflammatory, hemostatic activities in this study may support the use of HL as a source of pharmacological agents. Keywords: Anti-inflammatory, hemostatic, glycosylated flavones, Hyacinthoides lingulata.
Citation
zeyneb BENRAMDANE , CHERIET Thamere, HANFER Mourad, MENAD Ahmed, SEGHIRI Ramdhan and AMEDDAH Souad, ,(2022-10-23), Phytochemical investigation, in vitro assessment of anti-inflammatory and hemostatic activities of Hyacinthoides lingulata (Poir.) Rothm extract,1st International Congress of Innovations in Chemistry for Therapeutic Aims-ICTA,Larbi Ben M'hidi University of Oum El Bouaghi
- 2021-12-09
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2021-12-09
LC-ESI-MS analysis of phytoconstituents from Hyacinthoides lingulata (Poir.) Rothm and their predicted molecular docking interactions with the target proteins
Abstract: The Hayacinthaceae subfamily (under the Asparagaceae family) is one of the largest groups of bulbous plants, where the species belonging to this subfamily, such as Hyacinthoides species, are traditionally used either for the prevention or for the curative treatment of several diseases. A literature review on the phytochemistry of Hyacinthoides species revealed the presence of numerous classes of secondary metabolites, which are involved in the biological activities of this species, including glucosidase inhibitory, anti- inflammatory, antioxidant and anticancer properties. The present study was mainly focused on the phytochemical investigation of the Algerian endemic plant, Hyacinthoides lingulata (Poir.) Rothm, in order to structurally identify its chemical composition. The registered LC- ESI-MS profile revealed the presence of various chromatographic peaks in the n-BuOH extract. As a result, forty-one components were detected by MS. Among them, ten compounds were identified using ESI/MS and MS/MS spectra, UV absorption in MeOH and by comparison with literature data. The ESI/MS identification method in both negative and positive ionization modes was based on the search of the main molecular ions and also on some of the useful observed fragmentations. In the frame of predicting the virtual biological activity of this class of compounds, the in silico assays were carried out through molecular docking using Autodock Vina software to envisage the anti-Alzheimer and anti-inflammatory activities of some selected molecules. Keywords: Hyacinthoides lingulata, n-BuOH, LC-ESI-MS, glycosidated flavones, molecular docking, Autodock Vina.
Citation
zeyneb BENRAMDANE , Thamere CHERIET, ,(2021-12-09), LC-ESI-MS analysis of phytoconstituents from Hyacinthoides lingulata (Poir.) Rothm and their predicted molecular docking interactions with the target proteins,1er SEMINAIRE NATIONAL DE PHYTOCHIMIE, PHARMACOGNOSIE ET PHYTOTHERAPIE (SNPPP-1),Université Batna
- 2021-10-26
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2021-10-26
IDENTIFICATION OF GLYCOSYLATED FLAVONES IN AN ALGERIAN MEDICINAL BULBOUS PLANT EXTRACT, USING LC-ESI-MS/MS
Hyacinthoides is a genus of perennial bulbous plants, belonging to the Asparagacae family. This genus is distributed in the western Mediterranean–Atlantic region and the Northern African (Morocco to Tunisia) mountains. Previously published studies on this genus revealed its richness with phytochemicals that shown crucial biological effects. Precisely, Hyacinthoides lingulata (Poir.) Rothm. [Syn: Scilla lingulata Poir.], is one of the Algerian endemic species of this genus which is named in the Arabic language "Becal el far". Therefore, in the present study, we investigate the chemical composition of the n-butanol extract obtained from the whole H. lingulata plant (bulbs, leaves, stems and flowers) by using LC-ESI-MS/MS technique. The analysis of retrieved spectrum data in both negative and positive ionization modes led to the identification of ten glycosylated flavones (apigenin and luteolin derivatives), among them nine compounds were firstly reported from the genus Hyacinthoides. The ESI/MS identification method was based on the search of the main molecular ions and also on some of the useful observed fragmentations. The fragmentation pathway proposition of the elucidated compounds was established in this study. Keywords: Hyacinthoides lingulata, glycosylated flavones, LC-ESI-MS/MS, fragmentation.
Citation
zeyneb BENRAMDANE , ,(2021-10-26), IDENTIFICATION OF GLYCOSYLATED FLAVONES IN AN ALGERIAN MEDICINAL BULBOUS PLANT EXTRACT, USING LC-ESI-MS/MS,1er Séminaire National sur les Substances Naturelles, Biotechnologie et Innovation (SNBI 2021),Centre universitaire BOUSSOUF Abdelhafid Mila
- 2021-06-14
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2021-06-14
Chemical constituents, in vitro anti-inflammatory, antioxidant and hemostatic activities of the nbutanol extract of Hyacinthoides lingulata (Poir.) Rothm
The phytochemical profile obtained from LC-ESI-MS/MS analysis of the n-butanol extract (BEHL) from the North African endemic plant Hyacinthoides lingulata (Poir.) Rothm. brought about the identification of ten glycosylated derivatives of apigenin and luteolin flavones. For the same plant extract, in vitro anti-inflammatory (hypotonic induced hemolysis and heat induced haemolysis assay) and antioxidant (DPPH and β-Carotene) activities were evaluated observing high inflammatory inhibition by protecting membrane stability of erythrocyte in both heat (84.70 ± 0.24%) and hypotonic induced hemolysis (79.45 ± 0.12%). A remarkable hemostatic effect was also established by measuring the coagulation time (15.95 ± 1.05 s at a dose of 1 mg/mL) of decalcified plasma related to its phytochemical content. It is the first report on combined chemical components and biological evaluation of this specific plant.
Citation
zeyneb BENRAMDANE , , (2021-06-14), Chemical constituents, in vitro anti-inflammatory, antioxidant and hemostatic activities of the nbutanol extract of Hyacinthoides lingulata (Poir.) Rothm, Natural Product Research, Vol:36, Issue:12, pages:3124-3128, Taylor & Francis