Design and structure–activity relationship of thrombin inhibitors with an azaphenylalanine scaffold: potency and selectivity enhancements via P2 optimization

Autor: Zega, A, Mlinšek, G, Šepic, P, Golič Grdadolnik, S, Šolmajer, T, Tschopp, T.B, Steiner, B, Kikelj, D, Urleb, U

Publikováno v: In Bioorganic & Medicinal Chemistry 2001 9(10):2745-2756

Discovery of Benzopyrone-Based Candidates as Potential Antimicrobial and Photochemotherapeutic Agents through Inhibition of DNA Gyrase Enzyme B: Design, Synthesis, In Vitro and In Silico Evaluation.

Autor: Abd El-Haleem, Akram¹ (AUTHOR) akram.hifny@must.edu.eg, Ammar, Usama² (AUTHOR) akram.hifny@must.edu.eg, Masci, Domiziana³ (AUTHOR) domiziana.masci@unicatt.it, El-Ansary, Sohair^1,4 (AUTHOR) nehad.eldydamony@must.edu.eg, Abdel Rahman, Doaa⁴ (AUTHOR) akram.hifny@must.edu.eg, Abou-Elazm, Fatma⁵ (AUTHOR) fatma.alsayed@must.edu.eg, El-Dydamony, Nehad¹ (AUTHOR)

Publikováno v: Pharmaceuticals (14248247). Sep2024, Vol. 17 Issue 9, p1197. 25p.

Unveiling Allosteric Regulation and Binding Mechanism of BRD9 through Molecular Dynamics Simulations and Markov Modeling.

Autor: Wang, Bin¹ (AUTHOR) wb1696843361@gmail.com, Wang, Jian² (AUTHOR) wangjian_lxy@sdjtu.edu.cn, Yang, Wanchun² (AUTHOR) yangwch1982@126.com, Zhao, Lu² (AUTHOR) zhaolusdu@163.com, Wei, Benzheng¹ (AUTHOR) wbz99@sina.com, Chen, Jianzhong² (AUTHOR) wbz99@sina.com

Publikováno v: Molecules. Aug2024, Vol. 29 Issue 15, p3496. 22p.

In Silico Discovery of a Substituted 6-Methoxy-quinalidine with Leishmanicidal Activity in Leishmania infantum.

Autor: Stevanović S; Center of Multidisciplinary Research, Institute of Nuclear Sciences 'Vinča', University of Belgrade, 11001 Belgrade, Serbia. sstevanovic@vin.bg.ac.rs., Perdih A; National Institute of Chemistry, Hajdrihova 19, 1001 Ljubljana, Slovenia. andrej.perdih@ki.si., Senćanski M; Center of Multidisciplinary Research, Institute of Nuclear Sciences 'Vinča', University of Belgrade, 11001 Belgrade, Serbia. sencanski@vin.bg.ac.rs., Glišić S; Center of Multidisciplinary Research, Institute of Nuclear Sciences 'Vinča', University of Belgrade, 11001 Belgrade, Serbia. sanja@vinca.rs., Duarte M; i3S-Instituto de Investigação e Inovação em Saúde, Universidade do Porto and IBMC-Institute for Molecular and Cell Biology, 4099-002 Porto, Portugal. mduarte@ibmc.up.pt., Tomás AM; i3S-Instituto de Investigação e Inovação em Saúde, Universidade do Porto and IBMC-Institute for Molecular and Cell Biology, 4099-002 Porto, Portugal. atomas@ibmc.up.pt.; ICBAS, Instituto de Ciências Biomédicas Abel Salazar, Universidade do Porto, 4099-002 Porto, Portugal. atomas@ibmc.up.pt., Sena FV; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, 1099-085 Oeiras, Portugal. fsena@itqb.unl.pt., Sousa FM; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, 1099-085 Oeiras, Portugal. filipe.sousa@itqb.unl.pt., Pereira MM; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, 1099-085 Oeiras, Portugal. mpereira@itqb.unl.pt.; University of Lisbon, Faculty of Sciences, BioISI-Biosystems & Integrative Sciences Institute, Campo Grande, C8,1749-016 Lisboa, Portugal. mpereira@itqb.unl.pt., Solmajer T; National Institute of Chemistry, Hajdrihova 19, 1001 Ljubljana, Slovenia. tom.solmajer@ki.si.

Publikováno v: Molecules (Basel, Switzerland) [Molecules] 2018 Mar 27; Vol. 23 (4). Date of Electronic Publication: 2018 Mar 27.

Efficient Refinement of Complex Structures of Flexible Histone Peptides Using Post-Docking Molecular Dynamics Protocols.

Autor: Bayarsaikhan, Bayartsetseg¹ (AUTHOR) bayartsetseg704@yahoo.com, Zsidó, Balázs Zoltán¹ (AUTHOR) zsido.balazs@pte.hu, Börzsei, Rita¹ (AUTHOR) rita.borzsei@aok.pte.hu, Hetényi, Csaba^1,2 (AUTHOR) hetenyi.csaba@pte.hu

Publikováno v: International Journal of Molecular Sciences. Jun2024, Vol. 25 Issue 11, p5945. 24p.