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  1. 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

    Chemistry & biodiversity

    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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  2. Article: Deep learning application detecting SARS-CoV-2 key enzymes inhibitors.

    Benarous, Leila / Benarous, Khedidja / Muhammad, Ghulam / Ali, Zulfiqar

    Cluster computing

    2022  Volume 26, Issue 2, Page(s) 1169–1180

    Abstract: The fast spread of the COVID-19 over the world pressured scientists to find its cures. Especially, with the disastrous results, it engendered from human life losses to long-term impacts on infected people's health and the huge financial losses. In ... ...

    Abstract The fast spread of the COVID-19 over the world pressured scientists to find its cures. Especially, with the disastrous results, it engendered from human life losses to long-term impacts on infected people's health and the huge financial losses. In addition to the massive efforts made by researchers and medicals on finding safe, smart, fast, and efficient methods to accurately make an early diagnosis of the COVID-19. Some researchers focused on finding drugs to treat the disease and its symptoms, others worked on creating effective vaccines, while several concentrated on finding inhibitors for the key enzymes of the virus, to reduce its spreading and reproduction inside the human body. These enzymes' inhibitors are usually found in aliments, plants, fungi, or even in some drugs. Since these inhibitors slow and halt the replication of the virus in the human body, they can help fight it at an early stage saving the patient from death risk. Moreover, if the human body's immune system gets rid of the virus at the early stage it can be spared from the disastrous sequels it may leave inside the patient's body. Our research aims to find aliments and plants that are rich in these inhibitors. In this paper, we developed a deep learning application that is trained with various aliments, plants, and drugs to detect if a component contains SARS-CoV-2 key inhibitor(s) intending to help them find more sources containing these inhibitors. The application is trained to identify various sources rich in thirteen coronavirus-2 key inhibitors. The sources are currently just aliments, plants, and seeds and the identification is done by their names.
    Language English
    Publishing date 2022-07-19
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 2012757-1
    ISSN 1573-7543 ; 1386-7857
    ISSN (online) 1573-7543
    ISSN 1386-7857
    DOI 10.1007/s10586-022-03656-6
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: In vitro oxidation of hispidin and gallic acid by horseradish peroxidase.

    Tarasek, Damian / Wojtasek, Hubert / Benarous, Khedidja / Yousfi, Mohamed

    Journal of biomolecular structure & dynamics

    2022  Volume 41, Issue 6, Page(s) 2321–2325

    Abstract: Gallic acid and hispidin have been previously described by us as inhibitors of horseradish peroxidase (Benarous, K., Benali, F. Z., Bekhaoua, I. C., and Yousfi, M. ...

    Abstract Gallic acid and hispidin have been previously described by us as inhibitors of horseradish peroxidase (Benarous, K., Benali, F. Z., Bekhaoua, I. C., and Yousfi, M.
    MeSH term(s) Horseradish Peroxidase/chemistry ; Horseradish Peroxidase/metabolism ; Gallic Acid ; Oxidation-Reduction ; Pyrones ; Hydrogen Peroxide/pharmacology
    Chemical Substances Horseradish Peroxidase (EC 1.11.1.-) ; hispidin (SSJ18CG55E) ; Gallic Acid (632XD903SP) ; Pyrones ; Hydrogen Peroxide (BBX060AN9V)
    Language English
    Publishing date 2022-01-22
    Publishing country England
    Document type Journal Article ; Comment
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2022.2029569
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. 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
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: The inhibitory kinetics of vitamins B9, C, E, and D3 on bovine xanthine oxidase: Gout treatment.

    Linani, Abderahmane / Benarous, Khedidja / Bou-Salah, Leila / Yousfi, Mohamed

    Chemico-biological interactions

    2022  Volume 359, Page(s) 109922

    Abstract: Background: Over-consumption of foods high in purines like seafood, red meat, and alcoholic beverages leads to hyperuricemia causing gout attacks. Xanthine oxidase was reported responsible for the overproduction of uric acid.: Material and methods: ... ...

    Abstract Background: Over-consumption of foods high in purines like seafood, red meat, and alcoholic beverages leads to hyperuricemia causing gout attacks. Xanthine oxidase was reported responsible for the overproduction of uric acid.
    Material and methods: We intend to test in silico and in vitro, the inhibition effect of four vitamins against bovine milk xanthine oxidase (BXO). We performed Molecular docking with GOLD v4.0, and the biological activity prediction with the PASS server. The best-selected vitamins were chosen based on their best PLPchem score. The BXO constant K
    Results: The in silico results show that the tested vitamins were the best inhibitors model with PLPchem scores up to 70 comparing to the control. The in vitro results show that BXO have a K
    Conclusion: The obtained results promise an excellent strategy using vitamins to enhance immunity, treat hyperuricemia, and minimize the usual drug side effects.
    MeSH term(s) Enzyme Inhibitors/pharmacology ; Folic Acid ; Gout/drug therapy ; Humans ; Hyperuricemia/drug therapy ; Kinetics ; Molecular Docking Simulation ; Structure-Activity Relationship ; Vitamins/pharmacology ; Xanthine Oxidase/metabolism
    Chemical Substances Enzyme Inhibitors ; Vitamins ; Folic Acid (935E97BOY8) ; Xanthine Oxidase (EC 1.17.3.2)
    Language English
    Publishing date 2022-04-05
    Publishing country Ireland
    Document type Journal Article
    ZDB-ID 218799-1
    ISSN 1872-7786 ; 0009-2797
    ISSN (online) 1872-7786
    ISSN 0009-2797
    DOI 10.1016/j.cbi.2022.109922
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. 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
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Identification of 3-Methoxycarpachromene and Masticadienonic Acid as New Target Inhibitors against Trypanothione Reductase from

    Maamri, Sarra / Benarous, Khedidja / Yousfi, Mohamed

    Molecules (Basel, Switzerland)

    2021  Volume 26, Issue 11

    Abstract: Polyphenolic and Terpenoids are potent natural antiparasitic compounds. This study aimed to identify new drug against Leishmania parasites, leishmaniasis's causal agent. A new in silico analysis was accomplished using molecular docking, with the Autodock ...

    Abstract Polyphenolic and Terpenoids are potent natural antiparasitic compounds. This study aimed to identify new drug against Leishmania parasites, leishmaniasis's causal agent. A new in silico analysis was accomplished using molecular docking, with the Autodock vina program, to find the binding affinity of two important phytochemical compounds, Masticadienonic acid and the 3-Methoxycarpachromene, towards the trypanothione reductase as target drugs, responsible for the defense mechanism against oxidative stress and virulence of these parasites. There were exciting and new positive results: the molecular docking results show as elective binding profile for ligands inside the active site of this crucial enzyme. The ADMET study suggests that the 3-Methoxycarpachromene has the highest probability of human intestinal absorption. Through this work, 3-Methoxycarpachromene and Masticadienonic acid are shown to be potentially significant in drug discovery, especially in treating leishmaniasis. Hence, drug development should be completed with promising results.
    MeSH term(s) Catalytic Domain/drug effects ; Computer Simulation ; Drug Evaluation, Preclinical ; Humans ; Intestinal Absorption ; Leishmania infantum/drug effects ; Leishmania infantum/enzymology ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; NADH, NADPH Oxidoreductases/antagonists & inhibitors ; Phytochemicals/chemistry ; Phytochemicals/pharmacokinetics ; Phytochemicals/pharmacology ; Protozoan Proteins/antagonists & inhibitors ; Structure-Activity Relationship ; Triterpenes/chemistry ; Triterpenes/pharmacokinetics ; Triterpenes/pharmacology
    Chemical Substances Phytochemicals ; Protozoan Proteins ; Triterpenes ; masticadienonic acid ; NADH, NADPH Oxidoreductases (EC 1.6.-) ; trypanothione reductase (EC 1.8.1.12)
    Language English
    Publishing date 2021-06-01
    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/molecules26113335
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  8. 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
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. 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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  10. 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
    Database MEDical Literature Analysis and Retrieval System OnLINE

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