Simoben CV - Search Results

1

StreptomeDB 4.0: a comprehensive database of streptomycetes natural products enriched with protein interactions and interactive spectral visualization.

Feng Y, Qaseem A, Moumbock AFA, Pan S, Kirchner PA, Simoben CV, Malange YI, Babiaka SB, Gao M, Günther S. Feng Y, et al. Among authors: simoben cv. Nucleic Acids Res. 2025 Jan 6;53(D1):D724-D729. doi: 10.1093/nar/gkae1030. Nucleic Acids Res. 2025. PMID: 39498494 Free PMC article.

2

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

Bekono BD, Onguéné PA, Simoben CV, Owono LCO, Ntie-Kang F. Bekono BD, et al. Among authors: simoben cv. Eur Biophys J. 2024 Aug;53(5-6):277-298. doi: 10.1007/s00249-024-01713-z. Epub 2024 Jun 21. Eur Biophys J. 2024. PMID: 38907013

3

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

Majoumo-Mbe F, Sangbong NA, Tadjong Tcho A, Namba-Nzanguim CT, Simoben CV, Eni DB, Alhaji Isa M, Poli ANR, Cassel J, Salvino JM, Montaner LJ, Tietjen I, Ntie-Kang F. Majoumo-Mbe F, et al. Among authors: simoben cv. Chem Zvesti. 2024;78(6):3431-3441. doi: 10.1007/s11696-023-03274-5. Epub 2024 Mar 14. Chem Zvesti. 2024. PMID: 38685970 Free PMC article.

4

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.

Eni DB, Cassel J, Namba-Nzanguim CT, Simoben CV, Tietjen I, Akunuri R, Salvino JM, Ntie-Kang F. Eni DB, et al. Among authors: simoben cv. Med Chem Res. 2024;33(4):620-634. doi: 10.1007/s00044-024-03201-7. Epub 2024 Mar 5. Med Chem Res. 2024. PMID: 38646411 Free PMC article.

5

Emerging structure-based computational methods to screen the exploding accessible chemical space.

Bedart C, Simoben CV, Schapira M. Bedart C, et al. Among authors: simoben cv. Curr Opin Struct Biol. 2024 Jun;86:102812. doi: 10.1016/j.sbi.2024.102812. Epub 2024 Apr 10. Curr Opin Struct Biol. 2024. PMID: 38603987 Free article. Review.

6

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

Simoben CV, Babiaka SB, Moumbock AFA, Namba-Nzanguim CT, Eni DB, Medina-Franco JL, Günther S, Ntie-Kang F, Sippl W. Simoben CV, et al. RSC Adv. 2023 Oct 30;13(45):31578-31594. doi: 10.1039/d3ra06831e. eCollection 2023 Oct 26. RSC Adv. 2023. PMID: 37908659 Free PMC article. Review.

7

Synthesis, structure-activity relationships, cocrystallization and cellular characterization of novel smHDAC8 inhibitors for the treatment of schistosomiasis.

Ghazy E, Heimburg T, Lancelot J, Zeyen P, Schmidtkunz K, Truhn A, Darwish S, Simoben CV, Shaik TB, Erdmann F, Schmidt M, Robaa D, Romier C, Jung M, Pierce R, Sippl W. Ghazy E, et al. Among authors: simoben cv. Eur J Med Chem. 2021 Dec 5;225:113745. doi: 10.1016/j.ejmech.2021.113745. Epub 2021 Aug 8. Eur J Med Chem. 2021. PMID: 34392190

8

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

Simoben CV, Ghazy E, Zeyen P, Darwish S, Schmidt M, Romier C, Robaa D, Sippl W. Simoben CV, et al. Molecules. 2021 Apr 28;26(9):2584. doi: 10.3390/molecules26092584. Molecules. 2021. PMID: 33925246 Free PMC article.

9

Strategies To Design Selective Histone Deacetylase Inhibitors.

Melesina J, Simoben CV, Praetorius L, Bülbül EF, Robaa D, Sippl W. Melesina J, et al. Among authors: simoben cv. ChemMedChem. 2021 May 6;16(9):1336-1359. doi: 10.1002/cmdc.202000934. Epub 2021 Feb 19. ChemMedChem. 2021. PMID: 33428327 Review.

10

Alkaloids with Anti-Onchocercal Activity from Voacanga africana Stapf (Apocynaceae): Identification and Molecular Modeling.

Babiaka SB, Simoben CV, Abuga KO, Mbah JA, Karpoormath R, Ongarora D, Mugo H, Monya E, Cho-Ngwa F, Sippl W, Loveridge EJ, Ntie-Kang F. Babiaka SB, et al. Among authors: simoben cv. Molecules. 2020 Dec 25;26(1):70. doi: 10.3390/molecules26010070. Molecules. 2020. PMID: 33375687 Free PMC article.

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