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  1. Article: Unleashing Nature's potential: a computational approach to discovering novel VEGFR-2 inhibitors from African natural compound using virtual screening, ADMET analysis, molecular dynamics, and MMPBSA calculations.

    Baammi, Soukayna / El Allali, Achraf / Daoud, Rachid

    Frontiers in molecular biosciences

    2023  Volume 10, Page(s) 1227643

    Abstract: One of the characteristic features of cancer is angiogenesis, the process by which new, aberrant blood vessels are formed from pre-existing blood vessels. The process of angiogenesis begins when VEGF binds to its receptor, the VEGF receptor (VEGFR). The ... ...

    Abstract One of the characteristic features of cancer is angiogenesis, the process by which new, aberrant blood vessels are formed from pre-existing blood vessels. The process of angiogenesis begins when VEGF binds to its receptor, the VEGF receptor (VEGFR). The formation of new blood vessels provides nutrients that can promote the growth of cancer cells. When it comes to new blood vessel formation, VEGFR2 is a critical player. Therefore, inhibiting VEGFR2 is an effective way to target angiogenesis in cancer treatment. The aim of our research was to find new VEGFR-2 inhibitors by performing a virtual screening of 13313 from African natural compounds using different
    Language English
    Publishing date 2023-09-20
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2814330-9
    ISSN 2296-889X
    ISSN 2296-889X
    DOI 10.3389/fmolb.2023.1227643
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article: Potent VEGFR-2 inhibitors for resistant breast cancer: a comprehensive 3D-QSAR, ADMET, molecular docking and MMPBSA calculation on triazolopyrazine derivatives.

    Baammi, Soukayna / El Allali, Achraf / Daoud, Rachid

    Frontiers in molecular biosciences

    2023  Volume 10, Page(s) 1288652

    Abstract: More people are being diagnosed with resistant breast cancer, increasing the urgency of developing new effective treatments. Several lines of evidence suggest that blocking the kinase activity of VEGFR-2 reduces angiogenesis and slows tumor growth. In ... ...

    Abstract More people are being diagnosed with resistant breast cancer, increasing the urgency of developing new effective treatments. Several lines of evidence suggest that blocking the kinase activity of VEGFR-2 reduces angiogenesis and slows tumor growth. In this study, we developed novel VEGFR-2 inhibitors based on the triazolopyrazine template by using comparative molecular field analysis (CoMFA) and molecular similarity indices (CoMSIA) models for 3D-QSAR analysis of 23 triazolopyrazine-based compounds against breast cancer cell lines (MCF -7). Both CoMFA (Q
    Language English
    Publishing date 2023-11-22
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2814330-9
    ISSN 2296-889X
    ISSN 2296-889X
    DOI 10.3389/fmolb.2023.1288652
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: In silico protein engineering shows that novel mutations affecting NAD

    Baammi, Soukayna / Daoud, Rachid / El Allali, Achraf

    Scientific reports

    2023  Volume 13, Issue 1, Page(s) 1878

    Abstract: Pseudomonas stutzeri phosphite dehydrogenase (PTDH) catalyzes the oxidation of phosphite to phosphate in the presence of NAD, resulting in the formation of NADH. The regeneration of NADH by PTDH is greater than any other enzyme due to the substantial ... ...

    Abstract Pseudomonas stutzeri phosphite dehydrogenase (PTDH) catalyzes the oxidation of phosphite to phosphate in the presence of NAD, resulting in the formation of NADH. The regeneration of NADH by PTDH is greater than any other enzyme due to the substantial change in the free energy of reaction (G°' = - 63.3 kJ/mol). Presently, improving the stability of PTDH is for a great importance to ensure an economically viable reaction process to produce phosphite as a byproduct for agronomic applications. The binding site of NAD
    MeSH term(s) NAD/metabolism ; Molecular Docking Simulation ; Phosphites/metabolism ; Protein Engineering/methods ; Binding Sites/genetics ; Mutation ; Kinetics
    Chemical Substances NAD (0U46U6E8UK) ; NAD phosphite oxidoreductase (EC 1.6.99.-) ; Phosphites
    Language English
    Publishing date 2023-02-01
    Publishing country England
    Document type Journal Article
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-023-28246-3
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Investigation of the interactions of HSA and SARS-CoV-2 papain-like protease against eugenol for novel COVID-19 drug discovery: spectroscopic and insilico study.

    Naz, Farheen / Khan, Imran / Baammi, Soukayna / Islam, Asimul

    Journal of biomolecular structure & dynamics

    2023  Volume 41, Issue 19, Page(s) 10161–10170

    Abstract: Coronavirus family consist of a member known as SARS-CoV-2, spread drastically in 2019 (Covid-19), affecting millions of people worldwide. Till date there is no clear-clinical therapy or drug, targeted to cure this serious disease. Researches are going ... ...

    Abstract Coronavirus family consist of a member known as SARS-CoV-2, spread drastically in 2019 (Covid-19), affecting millions of people worldwide. Till date there is no clear-clinical therapy or drug, targeted to cure this serious disease. Researches are going on to prevent this corona virus. Here, we tried to explore a novel SARS-CoV-2 papain-like protease as a potential inhibitor. Finally, eugenol was docked with this protease to find prime SARS-inhibitors.
    MeSH term(s) Humans ; COVID-19 ; Eugenol/pharmacology ; Molecular Docking Simulation ; SARS-CoV-2 ; Circular Dichroism ; Drug Discovery ; Molecular Dynamics Simulation ; Peptide Hydrolases ; Protease Inhibitors/pharmacology
    Chemical Substances Eugenol (3T8H1794QW) ; papain-like protease, SARS-CoV-2 (EC 3.4.22.2) ; Peptide Hydrolases (EC 3.4.-) ; Protease Inhibitors
    Language English
    Publishing date 2023-01-13
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2022.2164062
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
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  5. Article ; Online: Assessing the effect of a series of mutations on the dynamic behavior of phosphite dehydrogenase using molecular docking, molecular dynamics and quantum mechanics/molecular mechanics simulations.

    Baammi, Soukayna / Daoud, Rachid / El Allali, Achraf

    Journal of biomolecular structure & dynamics

    2022  Volume 41, Issue 9, Page(s) 4154–4166

    Abstract: Discovered ... ...

    Abstract Discovered in
    MeSH term(s) Molecular Docking Simulation ; NAD/metabolism ; Phosphites/metabolism ; Kinetics ; Molecular Dynamics Simulation ; Mutation
    Chemical Substances NAD phosphite oxidoreductase (EC 1.6.99.-) ; NAD (0U46U6E8UK) ; Phosphites
    Language English
    Publishing date 2022-04-20
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2022.2064912
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Antibiotic discovery with artificial intelligence for the treatment of

    Boulaamane, Yassir / Molina Panadero, Irene / Hmadcha, Abdelkrim / Atalaya Rey, Celia / Baammi, Soukayna / El Allali, Achraf / Maurady, Amal / Smani, Younes

    mSystems

    2024  , Page(s) e0032524

    Abstract: Global challenges presented by multidrug-resistant : Importance: Acinetobacter ... ...

    Abstract Global challenges presented by multidrug-resistant
    Importance: Acinetobacter baumannii
    Language English
    Publishing date 2024-05-03
    Publishing country United States
    Document type Journal Article
    ISSN 2379-5077
    ISSN (online) 2379-5077
    DOI 10.1128/msystems.00325-24
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Molecular modeling study of pyrrolidine derivatives as novel myeloid cell leukemia-1 inhibitors through combined 3D-QSAR, molecular docking, ADME/Tox and MD simulation techniques.

    Tabti, Kamal / Baammi, Soukayna / Sbai, Abdelouahid / Maghat, Hamid / Lakhlifi, Tahar / Bouachrine, Mohammed

    Journal of biomolecular structure & dynamics

    2023  Volume 41, Issue 23, Page(s) 13798–13814

    Abstract: A series of pyrrolidine derivatives have been used to study the main structural requirements for designing novel Mcl-1 inhibitors. For this purpose, three models CoMSIA, CoMFA and HQSAR were generated using QSAR molecular modeling techniques. The ... ...

    Abstract A series of pyrrolidine derivatives have been used to study the main structural requirements for designing novel Mcl-1 inhibitors. For this purpose, three models CoMSIA, CoMFA and HQSAR were generated using QSAR molecular modeling techniques. The statistical results of the CoMFA (
    MeSH term(s) Humans ; Molecular Docking Simulation ; Quantitative Structure-Activity Relationship ; Myeloid Cell Leukemia Sequence 1 Protein ; Myeloid Cells ; Leukemia ; Molecular Dynamics Simulation
    Chemical Substances Myeloid Cell Leukemia Sequence 1 Protein
    Language English
    Publishing date 2023-02-25
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2183032
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: High-throughput virtual screening approach of natural compounds as target inhibitors of plasmepsin-II.

    En-Nahli, Fatima / Baammi, Soukayna / Hajji, Halima / Alaqarbeh, Marwa / Lakhlifi, Tahar / Bouachrine, Mohammed

    Journal of biomolecular structure & dynamics

    2022  Volume 41, Issue 19, Page(s) 10070–10080

    Abstract: Plasmepsin II is a key enzyme in the life cycle of ... ...

    Abstract Plasmepsin II is a key enzyme in the life cycle of the
    MeSH term(s) Antimalarials/chemistry ; Molecular Dynamics Simulation ; Quinolines ; Molecular Docking Simulation
    Chemical Substances plasmepsin II (EC 3.4.23.39) ; plasmepsin (EC 3.4.23.38) ; Antimalarials ; Quinolines
    Language English
    Publishing date 2022-12-05
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2022.2152871
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: In silico design of novel CDK2 inhibitors through QSAR, ADMET, molecular docking and molecular dynamics simulation studies.

    Moussaoui, Mohamed / Baassi, Mouna / Baammi, Soukayna / Soufi, Hatim / Salah, Mohammed / Daoud, Rachid / El Allali, Achraf / Belghiti, M E / Belaaouad, Said

    Journal of biomolecular structure & dynamics

    2023  Volume 41, Issue 23, Page(s) 13646–13662

    Abstract: The present study aims to investigate about the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by ... ...

    Abstract The present study aims to investigate about the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by the DFT method and by applying the multiple linear regression method. The developed model showed good statistical parameters (
    MeSH term(s) Humans ; Molecular Dynamics Simulation ; Molecular Docking Simulation ; Quantitative Structure-Activity Relationship ; Carcinoma, Hepatocellular ; Cyclin-Dependent Kinase 2 ; Liver Neoplasms ; Thiazoles/pharmacology
    Chemical Substances Cyclin-Dependent Kinase 2 (EC 2.7.11.22) ; Thiazoles ; CDK2 protein, human (EC 2.7.11.22)
    Language English
    Publishing date 2023-05-19
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2212304
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article: A Study of the Synergistic Effects of Essential Oils from

    Drioiche, Aziz / Baammi, Soukayna / Zibouh, Khalid / Al Kamaly, Omkulthom / Alnakhli, Anwar M / Remok, Firdaous / Saidi, Soukaina / Amaiach, Rachid / El Makhoukhi, Fadoua / Elomri, Abdelhakim / Zair, Touriya

    Metabolites

    2024  Volume 14, Issue 4

    Abstract: The irrational use of antibiotics has favored the emergence of resistant bacteria, posing a serious threat to global health. To counteract antibiotic resistance, this research seeks to identify novel antimicrobials derived from essential oils that ... ...

    Abstract The irrational use of antibiotics has favored the emergence of resistant bacteria, posing a serious threat to global health. To counteract antibiotic resistance, this research seeks to identify novel antimicrobials derived from essential oils that operate through several mechanisms. It aims to evaluate the quality and composition of essential oils from
    Language English
    Publishing date 2024-04-07
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2662251-8
    ISSN 2218-1989
    ISSN 2218-1989
    DOI 10.3390/metabo14040210
    Database MEDical Literature Analysis and Retrieval System OnLINE

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