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  1. Simoben, Conrad V. [Author]; Ghazy, Ehab [Author]; Zeyen, Patrik [Author]; Darwish, Salma [Author]; Schmidt, Matthias [Author]; Romier, Christophe [Author]; Robaa, Dina [Author]; Sippl, Wolfgang [Author]

    Binding free energy (BFE) calculations and quantitative structure-activity relationship (QSAR) analysis of Schistosoma mansoni histone deacetylase 8 (smHDAC8) inhibitors

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    2021

    Published in: Molecules ; 26(2021), 9, Artikel-ID 2584

  2. Simoben, Conrad V. [Author]; Robaa, Dina [Author]; Chakrabarti, Alokta [Author]; Schmidtkunz, Karin [Author]; Marek, Martin [Author]; Lancelot, Julien [Author]; Kannan, Srinivasaraghavan [Author]; Melesina, Jelena [Author]; Shaik, Tajith B. [Author]; Pierce, Raymond J. [Author]; Romier, Christophe [Author]; Jung, Manfred [Author]; Sippl, Wolfgang [Author]

    A novel class of Schistosoma mansoni histone deacetylase 8 (HDAC8) inhibitors identified by structure-based virtual screening and in vitro testing

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    Basel: MDPI, 2018

    Published in: Molecules ; 23, 3 (2018), article no. 566

  3. Divsalar, Donya Naz [Author]; Simoben, Conrad V. [Author]; Schonhofer, Cole [Author]; Richard, Khumoekae [Author]; Sippl, Wolfgang [Author]; Ntie-Kang, Fidele [Author]; Tietjen, Ian [Author]

    Novel histone deacetylase inhibitors and HIV-1 latency-reversing agents identified by large-scale virtual screening

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    2020

    Published in: Frontiers in pharmacology ; Volume 11 (2020), article 905, 16 Seiten

  4. Simoben, Conrad V. [Author]; Qaseem, Ammar [Author]; Moumbock, Aurélien F. A. [Author]; Telukunta, Kiran [Author]; Günther, Stefan [Author]; Sippl, Wolfgang [Author]; Ntie-Kang, Fidele [Author]

    Pharmacoinformatic investigation of medicinal plants from East Africa

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    Weinheim: Wiley, 2020

    Published in: Molecular informatics ; 39, 11 (2020), 2000163

  5. Simoben, Conrad V. [Author]; Qaseem, Ammar [Author]; Moumbock, Aurélien F. A. [Author]; Telukunta, Kiran [Author]; Günther, Stefan [Author]; Sippl, Wolfgang [Author]; Ntie-Kang, Fidele [Author]

    Pharmacoinformatic investigation of medicinal plants from East Africa

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    2020

    Published in: Molecular informatics ; 39(2020), 11, Artikel-ID 2000163

  6. Eni, Donatus B. [Author]; Cassel, Joel [Author]; Namba-Nzanguim, Cyril T. [Author]; Simoben, Conrad V. [Author]; Tietjen, Ian [Author]; Akunuri, Ravikumar [Author]; Salvino, Joseph M. [Author]; Ntie-Kang, Fidele [Author]

    Design, synthesis, and biochemical and computational screening of novel oxindole derivatives as inhibitors of Aurora A kinase and SARS-CoV-2 spike/host ACE2 interaction

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    2024

    Published in: Medicinal chemistry research ; 33(2024), Seite 620-634

  7. Namba-Nzanguim, Cyril T. [Author]; Simoben, Conrad V. [Author]; Bekono, Boris D. [Author]; Tietjen, Ian [Author]; Cassel, Joel [Author]; Salvino, Joseph M. [Author]; Montaner, Luis J. [Author]; Davis, Rohan A. [Author]; Ntie-Kang, Fidele [Author]

    Investigation of some plant stilbenoids and their fragments for the identification of inhibitors of SARS-CoV-2 viral spike/ACE2 protein binding

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    2024

    Published in: The microbe ; 3(2024), Artikel-ID 100059, Seite 1-17

  8. Majoumo-Mbe, Felicite [Author]; Abongwa Sangbong, Neba [Author]; Tadjong Tcho, Alain [Author]; Namba-Nzanguim, Cyril T. [Author]; Simoben, Conrad V. [Author]; Eni, Donatus B. [Author]; Alhaji Isa, Mustafa [Author]; Narayana Reddy Poli, Adi [Author]; Cassel, Joel [Author]; Salvino, Joseph M. [Author]; Montaner, Luis J. [Author]; Tietjen, Ian [Author]; Ntie-Kang, Fidele [Author]

    5-chloro-3-(2-(2,4-dinitrophenyl) hydrazono)indolin-2-one: synthesis, characterization, biochemical and computational screening against SARS-CoV-2

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    2024

    Published in: Chemical papers ; 78(2024), Seite 3431-3441

  9. Babiaka, Smith B. [Author]; Simoben, Conrad V. [Author]; Abuga, Kennedy O. [Author]; Mbah, James A. [Author]; Karpoormath, Rajshekhar [Author]; Ongarora, Dennis [Author]; Mugo, Hannington [Author]; Monya, Elvis [Author]; Cho-Ngwa, Fidelis [Author]; Sippl, Wolfgang [Author]; Loveridge, Edric J. [Author]; Ntie-Kang, Fidele [Author]

    Alkaloids with anti-onchocercal activity from Voacanga africana Stapf (Apocynaceae) : identification and molecular modeling

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    2021

    Published in: Molecules ; 26(2021), 1, Artikel-ID 70

  10. Namba-Nzanguim, Cyril T. [Author]; Turon, Gemma [Author]; Simoben, Conrad V. [Author]; Tietjen, Ian [Author]; Montaner, Luis J. [Author]; Efange, Simon M. N. [Author]; Duran, Miquel [Author]; Ntie-Kang, Fidele [Author]

    Artificial intelligence for antiviral drug discovery in low resourced settings : a perspective

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    2022

    Published in: Frontiers in drug discovery ; 2(2022), Artikel-ID 1013285, Seite 1-12

  11. Simoben, Conrad V. [Author]; Babiaka, Smith B. [Author]; Moumbock, Aurélien F. A. [Author]; Namba-Nzanguim, Cyril T. [Author]; Eni, Donatus Bekindaka [Author]; Medina-Franco, José L. [Author]; Günther, Stefan [Author]; Ntie-Kang, Fidele [Author]; Sippl, Wolfgang [Author]

    Challenges in natural product-based drug discovery assisted with in silico-based methods

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    2023

    Published in: Royal Society of Chemistry: RSC Advances ; 13(2023), 45, Seite 31578-31594

  12. Moumbock, Aurélien F. A. [Author]; Gao, Mingjie [Author]; Qaseem, Ammar [Author]; Li, Jianyu [Author]; Kirchner, Pascal A. [Author]; Ndingkokhar, Bakoh [Author]; Bekono, Boris D. [Author]; Simoben, Conrad V. [Author]; Babiaka, Smith B [Author]; Malange, Yvette I. [Author]; Sauter, Florian [Author]; Zierep, Paul [Author]; Ntie-Kang, Fidele [Author]; Günther, Stefan [Author]

    StreptomeDB 3.0: an updated compendium of streptomycetes natural products

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    Oxford: Oxford University Press (OUP), 2020

    Published in: Nucleic acids research ;  (2020), gkaa868

  13. Akone, Sergi Herve [Contributor]; Ali, Zulfiqar [Contributor]; Baldo, Fatima [Contributor]; Bekono, Boris D [Contributor]; Chen, Huiqin [Contributor]; Ekaney, Lena Y. E [Contributor]; Eni, Donatus B [Contributor]; Günther, Stefan [Contributor]; Hanna, Joelle Ngo [Contributor]; Hernández-Alvarado, Ricardo B [Contributor]; Hernández-Alvarado, Ricardo Bruno [Contributor]; Jahn, Linda [Contributor]; Kamdem, Ramsay S. T [Contributor]; Khan, Ikhlas A [Contributor]; Ludwig-Müller, Jutta [Contributor]; Machunda, Revocatus L [Contributor]; Madariaga-Mazón, Abraham [Contributor]; Martinez-Mayorga, Karina [Contributor]; Mbah, James A [Contributor]; Medina-Franco, José L [Contributor]; Mtei, Kelvin M [Contributor]; Mudogo, Celestin N [Contributor]; Najjar, Abdulkarim [Contributor]; Noriega-Colima, Karla Olivia [Contributor]; [...]

    Chemoinformatics of Natural Products : Volume 2: Advanced Concepts and Applications

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    Berlin; Boston: De Gruyter, [2021] ; [Online-Ausgabe]

    Published in: De Gruyter STEM ; Volume 2

  14. Bekono, Boris D.; Onguéné, Pascal Amoa; Simoben, Conrad V.; Owono, Luc C. O.; Ntie-Kang, Fidele

    Computational discovery of dual potential inhibitors of SARS‐CoV‐2 spike/ACE2 and Mpro: 3D-pharmacophore, docking-based virtual screening, quantum mechanics and molecular dynamics

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    Springer Science and Business Media LLC, 2024

    Published in: European Biophysics Journal (2024)

  18. Simoben, Conrad V.; Ghazy, Ehab; Zeyen, Patrik; Darwish, Salma; Schmidt, Matthias; Romier, Christophe; Robaa, Dina; Sippl, Wolfgang

    Binding Free Energy (BFE) Calculations and Quantitative Structure–Activity Relationship (QSAR) Analysis of Schistosoma mansoni Histone Deacetylase 8 (smHDAC8) Inhibitors

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    MDPI AG, 2021

    Published in: Molecules, 26 (2021) 9, Seite 2584