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Article ; Online: Exploring the Anti-Cancer Potential of Hispidin: A Comprehensive in Silico and in Vitro Study on Human Osteosarcoma Saos2 Cells.

Benarous, Khedidja / Serseg, Talia / Mermer, Arif / Tahmasebifar, Aydin / Boulebd, Houssem / Linani, Abderahmane

2024 , Page(s) e202301833

Abstract: Hispidin was initially discovered in basidiomycete Inonotus hispidus (Bull.) P. Karst and this extraordinary compound possesses immense potency and can be extracted from the wild mushroom through specialized bioreactor cultivation techniques. In our ... ...

Abstract	Hispidin was initially discovered in basidiomycete Inonotus hispidus (Bull.) P. Karst and this extraordinary compound possesses immense potency and can be extracted from the wild mushroom through specialized bioreactor cultivation techniques. In our study, we isolated it from Inonotus hispidus (Bull.) P. Karst., with a yield of 3.6 %. We identified and characterized hispidin through the implementation of spectroscopic techniques such as FTIR, NMR, and MS. Additionally, we utilized Thermogravimetric Analysis for thermal characterization of the compound. Computational studies based on DFT were performed to investigate the molecular structure, electronic properties, and chemical reactivity of hispidin. PASS analysis for hispidin demonstrated that 19 of them are anti-neoplastic activities. The Pharmacology prediction of hispidin confirm that it is not toxic, non-carcinogenesis with a good human intestinal absorption. The effect of hispidin on the viability of bone cancer cells was evaluated by MTT assay. The results showed that hispidin significantly reduced SaoS2 cell viability in a dose-dependent manner. Molecular docking was carried out using five targets related to bone cancer to determine the interactions between hispidin and the studied proteins. The results demonstrate that hispidin is a good inhibitor for the five targets. Dynamic simulation shows a good stability of the complex hispidin-protein.
Language	English
Publishing date	2024-03-08
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2139001-0
ISSN	1612-1880 ; 1612-1872
ISSN (online)	1612-1880
ISSN	1612-1872
DOI	10.1002/cbdv.202301833
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: In silico

Linani, Abderahmane / Benarous, Khedidja / Erol, Ebru / Bou-Salah, Leila / Serseg, Talia / Yousfi, Mohamed

Journal of biomolecular structure & dynamics

2023 , Page(s) 1–16

Abstract: Monkeypox virus is a viral disease transmitted to humans through contact with infected animals, such as monkeys and rodents, or through direct contact with the bodily fluids or lesions of infected humans. The aim of this study is to ... ...

Abstract	Monkeypox virus is a viral disease transmitted to humans through contact with infected animals, such as monkeys and rodents, or through direct contact with the bodily fluids or lesions of infected humans. The aim of this study is to evaluate
Language	English
Publishing date	2023-11-20
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2023.2283149
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Article ; Online: Hydroxycoumarins and some Flavonoids from

Lamrani, Meriem / Serseg, Talia / Benarous, Khedidja / Sifi, Ibrahim / Yousfi, Mohamed

Current computer-aided drug design

2022 Volume 19, Issue 3, Page(s) 176–191

Abstract: Objective: The present study aimed to identify new selective inhibitors for acetylcholinesterase, butyrylcholinesterase, monoacylglycerol lipase, beta-secretase, and Asparagine endopeptidase, the targets enzymes in Alzheimer's disease.: Methods: The ... ...

Abstract	Objective: The present study aimed to identify new selective inhibitors for acetylcholinesterase, butyrylcholinesterase, monoacylglycerol lipase, beta-secretase, and Asparagine endopeptidase, the targets enzymes in Alzheimer's disease. Methods: The inhibitory effect of P. atlantica Desf. methanol extracts against AChE were determined using Ellman's method. The molecular docking study is achieved using Autodock Vina. The structures of the molecules 3-methoxycarpachromene, masticadienonic acid, 7-ethoxycoumarin, 3',5,7- trihydroxy-4'-methoxyflavanone and 5,6,7,4'-tetrahydroxyflavonol-3-O-rutinoside and the five enzymes were obtained from the PubChem database and Protein databank. ADMET parameters were checked to confirm their pharmacokinetics using swiss-ADME and ADMET-SAR servers. Results: P. atlantica Desf. methanol extracts showed a notable inhibitory effect against AChE (IC Conclusion: The docking studies of this work show that 3-methoxycarpachromene and masticadienonic acid, 7-ethoxycoumarin, 3',5,7-Trihydroxy-4'-methoxyflavanone and 5,6,7,4'-tetrahydroxyflavonol- 3-O-rutinoside have good affinities towards the enzymes involved in Alzheimer pathology, which confirm the ability of these molecules to inhibit the studied enzymes namely: HuAChE, HuBChE, BACE, MAGL, and AEP. These molecules might become drug candidates to prevent Alzheimer's disease.
MeSH term(s)	Molecular Docking Simulation ; Butyrylcholinesterase ; Acetylcholinesterase/metabolism ; Pistacia ; Alzheimer Disease ; Flavonoids/pharmacology ; Methanol ; Cholinesterase Inhibitors/pharmacology ; Cholinesterase Inhibitors/chemistry
Chemical Substances	Butyrylcholinesterase (EC 3.1.1.8) ; masticadienonic acid ; Acetylcholinesterase (EC 3.1.1.7) ; Flavonoids ; Methanol (Y4S76JWI15) ; Cholinesterase Inhibitors
Language	English
Publishing date	2022-11-06
Publishing country	United Arab Emirates
Document type	Journal Article
ISSN	1875-6697
ISSN (online)	1875-6697
DOI	10.2174/1573409919666221104093218
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Article ; Online: Repurposing antibiotics as potent multi-drug candidates for SARS-CoV-2 delta and omicron variants: molecular docking and dynamics.

Serseg, Talia / Linani, Abderahmane / Benarous, Khedidja / Goumri-Said, Souraya

Journal of biomolecular structure & dynamics

2022 Volume 41, Issue 20, Page(s) 10377–10387

Abstract: There is a daunting public health emergency due to the emergence and rapid global spread of the new omicron variants of SARS-CoV-2. The variants differ in many characteristics, such as transmissibility, antigenicity and the immune system of the human ... ...

Abstract	There is a daunting public health emergency due to the emergence and rapid global spread of the new omicron variants of SARS-CoV-2. The variants differ in many characteristics, such as transmissibility, antigenicity and the immune system of the human hosts' shifting responses. This change in characteristics raises concern, as it leads to unknown consequences and also raises doubts about the efficacy of the currently available vaccines. As of March 2022, there are five variants of SARS-CoV-2 disseminating: the alpha, the beta, the gamma, the delta and the omicron variant. The omicron variant has more than 30 mutations on the spike protein, which is used by the virus to enter the host cell and is also used as a target for the vaccines. In this work, we studied the possible anti-COVID-19 effect of two molecules by molecular docking using Autodock Vina and molecular dynamic simulations using Gromacs 2020 software. We docked amoxicillin and clavulanate to the main protease (M
MeSH term(s)	Humans ; Anti-Bacterial Agents ; Molecular Docking Simulation ; SARS-CoV-2/genetics ; Drug Repositioning ; Spike Glycoprotein, Coronavirus/genetics ; COVID-19 ; Amoxicillin ; Vaccines
Chemical Substances	Anti-Bacterial Agents ; Spike Glycoprotein, Coronavirus ; Amoxicillin (804826J2HU) ; Vaccines ; spike protein, SARS-CoV-2
Language	English
Publishing date	2022-12-21
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2022.2157876
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Article: Unveiling potent Schiff base derivatives with selective xanthine oxidase inhibition:

Bellahcene, Fatna / Benarous, Khedidja / Mermer, Arif / Boulebd, Houssem / Serseg, Talia / Linani, Abderahmane / Kaouka, Alaeddine / Yousfi, Mohamed / Syed, Asad / Elgorban, Abdallah M / Ozeki, Yasuhiro / Kawsar, Sarkar M A

Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society

2024 Volume 32, Issue 5, Page(s) 102062

Abstract: This research describes the synthesis by an environmentally-friendly method, microwave irradiation, development and analysis of three novel and one previously identified Schiff base derivative as a potential inhibitor of bovine xanthine oxidase (BXO), a ... ...

Abstract	This research describes the synthesis by an environmentally-friendly method, microwave irradiation, development and analysis of three novel and one previously identified Schiff base derivative as a potential inhibitor of bovine xanthine oxidase (BXO), a key enzyme implicated in the progression of gout. Meticulous experimentation revealed that these compounds (
Language	English
Publishing date	2024-04-04
Publishing country	Saudi Arabia
Document type	Journal Article
ZDB-ID	1378024-4
ISSN	1319-0164
ISSN	1319-0164
DOI	10.1016/j.jsps.2024.102062
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Zs.A 4758: Show issues

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Article ; Online: The Inhibitory Effect of Some Drugs on

Serseg, Talia / Benarous, Khedidja

Endocrine, metabolic & immune disorders drug targets

2018 Volume 18, Issue 6, Page(s) 602–609

Abstract: Background and objective: Side effects of some drugs may be useful in certain cases. In this work, we studied the inhibitory effects on Lipases of some medications as: Folic Acid which is taken by pregnant women, Colchicine and Febuxostat which is used ... ...

Abstract	Background and objective: Side effects of some drugs may be useful in certain cases. In this work, we studied the inhibitory effects on Lipases of some medications as: Folic Acid which is taken by pregnant women, Colchicine and Febuxostat which is used as treatment of gout disease. These cases are linked to obesity, where women (BMI ≥ 30) have twice higher odds of having an NTDaffected pregnancy than the normal weight women, and the Gout disease frequently occurs in combination of a Metabolic syndrome. The risk of gout increases with the increase of the mass index. In silico studies were aimed to determine the mechanism of inhibition and different interactions for two enzymes: Candida rugosa lipase and human pancreatic lipase. Methods: In the first part of this study, we studied the inhibition activity of these medications on lipase activity of Candida rugosa in vitro. Autodock vina was used for molecular docking with 50 runs and 1000 obtained solutions. The saved interactions were with His449 and Ser209 for the three molecules. Results: The results show that these drugs have an important inhibition activity with IC50 values 0.64 mg/ml for Folic acid and 0.66 mg/ml for Febuxostat. The results of in silico show competitive, Noncompetitive and uncompetitive inhibition for folic acid, febuxostat and colchicine respectively for two enzymes with different repetition ratios of hydrogen bonds. Conclusion: These observations support a higher intake of dietary folate, and febuxostat for losing weight to decrease NTD risk and prevent hyperuricemia and recurrent gout attacks.
MeSH term(s)	Binding, Competitive ; Candida/classification ; Candida/drug effects ; Candida/enzymology ; Colchicine/chemistry ; Colchicine/metabolism ; Colchicine/pharmacology ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/metabolism ; Enzyme Inhibitors/pharmacology ; Febuxostat/chemistry ; Febuxostat/metabolism ; Febuxostat/pharmacology ; Folic Acid/chemistry ; Folic Acid/metabolism ; Folic Acid/pharmacology ; Fungal Proteins/antagonists & inhibitors ; Fungal Proteins/chemistry ; Fungal Proteins/metabolism ; Lipase/antagonists & inhibitors ; Lipase/chemistry ; Lipase/metabolism ; Molecular Docking Simulation ; Protein Binding ; Protein Conformation ; Structure-Activity Relationship
Chemical Substances	Enzyme Inhibitors ; Fungal Proteins ; Febuxostat (101V0R1N2E) ; Folic Acid (935E97BOY8) ; Lipase (EC 3.1.1.3) ; PNLIP protein, human (EC 3.1.1.3) ; Colchicine (SML2Y3J35T)
Language	English
Publishing date	2018-04-16
Publishing country	United Arab Emirates
Document type	Journal Article
ZDB-ID	2228325-0
ISSN	2212-3873 ; 1871-5303
ISSN (online)	2212-3873
ISSN	1871-5303
DOI	10.2174/1871530318666180319093342
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Zs.A 5824: Show issues

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Article ; Online: Hispidin and Lepidine E: Two Natural Compounds and Folic Acid as Potential Inhibitors of 2019-novel Coronavirus Main Protease (2019- nCoVM

Serseg, Talia / Benarous, Khedidja / Yousfi, Mohamed

Current computer-aided drug design

2020 Volume 17, Issue 3, Page(s) 469–479

Abstract: Background: 2019-nCoVis, a novel coronavirus was isolated and identified in 2019 in the city of Wuhan, China. On February 17, 2020 and according to the World Health Organization, 71, 429 confirmed cases worldwide were identified, among them 2162 new ... ...

Abstract	Background: 2019-nCoVis, a novel coronavirus was isolated and identified in 2019 in the city of Wuhan, China. On February 17, 2020 and according to the World Health Organization, 71, 429 confirmed cases worldwide were identified, among them 2162 new cases were recorded in the last 24 hours. One month later, the confirmed cases jumped to 179111, with 11525 new cases in the last 24 hours, with 7426 total deaths. No drug or vaccine is present at the moment for human and animal coronavirus. Methods: The inhibition of 3CL hydrolase enzyme provides a promising therapeutic principle for developing treatments against CoViD-19. The 3CLpro (Mpro) is known for involving in counteracting the host innate immune response. Results: This work presents the inhibitory effect of some natural compounds against 3CL hydrolase enzyme, and explains the main interactions in inhibitor-enzyme complex. Molecular docking study was carried out using Autodock Vina. By screening several molecules, we identified three candidate agents that inhibit the main protease of coronavirus. Hispidin, lepidine E, and folic acid are bound tightly in the enzyme, therefore strong hydrogen bonds have been formed (1.69-1.80Å) with the active site residues. Conclusion: This study provides a possible therapeutic strategy for CoViD-19.
MeSH term(s)	Binding Sites ; COVID-19/drug therapy ; COVID-19/virology ; Catalytic Domain ; Computer-Aided Design ; Coronavirus 3C Proteases/antagonists & inhibitors ; Coronavirus 3C Proteases/metabolism ; Drug Design ; Folic Acid/chemistry ; Folic Acid/pharmacology ; Hydrogen Bonding ; Molecular Docking Simulation ; Molecular Structure ; Protein Binding ; Pyrones/chemistry ; Pyrones/pharmacology ; SARS-CoV-2/drug effects ; SARS-CoV-2/enzymology ; Structure-Activity Relationship ; Viral Protease Inhibitors/chemistry ; Viral Protease Inhibitors/pharmacology
Chemical Substances	Pyrones ; Viral Protease Inhibitors ; Folic Acid (935E97BOY8) ; Coronavirus 3C Proteases (EC 3.4.22.28) ; hispidin (SSJ18CG55E)
Keywords	covid19
Language	English
Publishing date	2020-05-05
Publishing country	United Arab Emirates
Document type	Journal Article
ISSN	1875-6697
ISSN (online)	1875-6697
DOI	10.2174/1573409916666200422075440
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Article ; Online: Lepidine B from Lepidium sativum Seeds as Multi-Functional Anti- Alzheimer's Disease Agent: In Vitro and In Silico Studies.

Talia, Serseg / Benarous, Khedidja / Lamrani, Meriem / Yousfi, Mohamed

Current computer-aided drug design

2020 Volume 17, Issue 3, Page(s) 360–377

Abstract: Objective: The present study is carried out to screen the anticholinesterase effect of the total alkaloids of L. sativum seeds and other plants, and studied the ability of Lepidine B & E to inhibit AChE, BuChE, BACE, and MAGL. Hence, determining the ... ...

Abstract	Objective: The present study is carried out to screen the anticholinesterase effect of the total alkaloids of L. sativum seeds and other plants, and studied the ability of Lepidine B & E to inhibit AChE, BuChE, BACE, and MAGL. Hence, determining the main interactions in the inhibitorenzyme complex. Methods: Inhibitory effect of Lepidium sativum, Juniperus phoenicea and Juniperus oxycedrus extracts on acetylcholinesterase using the Ellman method was investigated with Donepezil as the positive control. A molecular docking study is achieved using Autodock Vina. The structures of target molecules Lepidine B & E and the four enzymes were obtained from the PubChem database and Protein databank. Results: Alkaloidal extract of Lepidium sativum and ethyl acetate extracts of Juniperus phoenicea and Juniperus oxycedrus exhibit a strong acetylcholinesterase inhibitory activity with IC Conclusion: Our current study indicates that Lepidine B & E are promising anti-AD drugs and might become drug candidates to prevent Alzheimer's disease due to their multiple roles as potent inhibitors for AChE, BuChE, BACE, and MAGL. Indeed, they could inhibit Aβ fibrillogenesis. No previous results about the inhibitory effect of Lepidine B & E on the AChE, BuChE, β secretase, and monoacylglycerol lipase were reported.
MeSH term(s)	Acetylcholinesterase/drug effects ; Alkaloids/chemistry ; Alkaloids/isolation & purification ; Alkaloids/pharmacology ; Alkaloids/therapeutic use ; Alzheimer Disease/drug therapy ; Alzheimer Disease/enzymology ; Amyloid Precursor Protein Secretases/antagonists & inhibitors ; Aspartic Acid Endopeptidases/antagonists & inhibitors ; Butyrylcholinesterase/drug effects ; Cholinesterase Inhibitors/chemistry ; Cholinesterase Inhibitors/isolation & purification ; Cholinesterase Inhibitors/pharmacology ; Donepezil/pharmacology ; Humans ; Imidazoles/chemistry ; Imidazoles/isolation & purification ; Imidazoles/therapeutic use ; Inhibitory Concentration 50 ; Juniperus/chemistry ; Lepidium sativum/chemistry ; Molecular Docking Simulation ; Monoacylglycerol Lipases/antagonists & inhibitors ; Plant Extracts/administration & dosage ; Plant Extracts/chemistry ; Plant Extracts/pharmacology ; Seeds
Chemical Substances	Alkaloids ; Cholinesterase Inhibitors ; Imidazoles ; Plant Extracts ; lepidine B ; Donepezil (8SSC91326P) ; Monoacylglycerol Lipases (EC 3.1.1.23) ; Acetylcholinesterase (EC 3.1.1.7) ; Butyrylcholinesterase (EC 3.1.1.8) ; Amyloid Precursor Protein Secretases (EC 3.4.-) ; Aspartic Acid Endopeptidases (EC 3.4.23.-) ; BACE1 protein, human (EC 3.4.23.46)
Language	English
Publishing date	2020-02-18
Publishing country	United Arab Emirates
Document type	Comparative Study ; Journal Article
ISSN	1875-6697
ISSN (online)	1875-6697
DOI	10.2174/1573409916666200302120305
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Article ; Online: Cupressus sempervirens

Linani, Abderahmane / Serseg, Talia / Benarous, Khedidja / Bou-Salah, Leila / Yousfi, Mohamed / Alama, Mohammed Nabil / Ashraf, Ghulam Md

Journal of biomolecular structure & dynamics

2022 Volume 41, Issue 15, Page(s) 7055–7068

Abstract: Excessive intake of purine-rich foods such as seafood and red meat leads to excess xanthine oxidase activity and provokes gout attacks. The aim of this paper is to ... ...

Abstract	Excessive intake of purine-rich foods such as seafood and red meat leads to excess xanthine oxidase activity and provokes gout attacks. The aim of this paper is to evaluate
Language	English
Publishing date	2022-08-24
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2022.2114943
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Article ; Online: HPLC-DAD-MS Characterization, Antioxidant Activity, α-amylase Inhibition, Molecular Docking, and ADMET of Flavonoids from Fenugreek Seeds.

Khenifi, Mohammed Lamine / Serseg, Talia / Migas, Piotr / Krauze-Baranowska, Mirosława / Özdemir, Sadin / Bensouici, Chawki / Alghonaim, Mohammed I / Al-Khafaji, Khattab / Alsalamah, Sulaiman A / Boudjeniba, Messaoud / Yousfi, Mohamed / Boufahja, Fehmi / Bendif, Hamdi / Mahdid, Mohamed

Molecules (Basel, Switzerland)

2023 Volume 28, Issue 23

Abstract: Fenugreek ( ...

Abstract	Fenugreek (
MeSH term(s)	Humans ; Antioxidants/chemistry ; Trigonella/chemistry ; Flavonoids/pharmacology ; Flavonoids/analysis ; Molecular Docking Simulation ; alpha-Amylases ; Chromatography, High Pressure Liquid ; Plant Extracts/chemistry ; Methanol/chemistry ; Seeds/chemistry ; Diabetes Mellitus
Chemical Substances	Antioxidants ; fenugreek seed meal (68990-15-8) ; Flavonoids ; alpha-Amylases (EC 3.2.1.1) ; 2,2'-azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid (28752-68-3) ; Plant Extracts ; Methanol (Y4S76JWI15)
Language	English
Publishing date	2023-11-27
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules28237798
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