Molecular dynamics simulations of the free and inhibitor-bound cruzain systems in aqueous solvent: insights on the inhibition mechanism in acidic pH-Reference-Cited by-同舟云学术

Molecular dynamics simulations of the free and inhibitor-bound cruzain systems in aqueous solvent: insights on the inhibition mechanism in acidic pH

Published:2015-11-26 Issue:9 Volume:34 Page:1969-1978
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Hoelz L.V.B.¹,Leal V.F.¹,Rodrigues C.R.²,Pascutti P.G.³,Albuquerque M.G.⁴,Muri E.M.F.¹,Dias L.R.S.¹

Affiliation:

1. Laboratório de Química Medicinal, Faculdade de Farmácia, Universidade Federal Fluminense (UFF), Rua Mário Viana 523, Santa Rosa, Niterói, RJ 24241-000, Brazil

2. Laboratório ModMolQSAR, Faculdade de Farmácia, Universidade Federal do Rio de Janeiro (UFRJ), Av. Carlos Chagas Filho 373, CCS, Rio de Janeiro, RJ 21941-599, Brazil

3. Laboratório de Modelagem e Dinâmica Molecular, Instituto de Biofísica Carlos Chagas Filho, Universidade Federal do Rio de Janeiro (UFRJ), Av. Carlos Chagas Filho 373, CCS, Rio de Janeiro, RJ 21941-902, Brazil

4. Laboratório de Modelagem Molecular, Instituto de Química, Universidade Federal do Rio de Janeiro (UFRJ), Av. Athos da Silveira Ramos 149, CT, Rio de Janeiro, RJ 21949-900, Brazil

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2015.1100139

Reference52 articles.

1. Prophylactic and therapeutic DNA vaccines against Chagas disease

2. Ligand-Stabilized Conformational States of Human β2 Adrenergic Receptor: Insight into G-Protein-Coupled Receptor Activation

3. ORC1/CDC6 and MCM7 distinct associate with chromatin through Trypanosoma cruzi life cycle

4. Molecular Dynamics Simulations of Cruzipains 1 and 2 at Different Temperatures

5. The Major Cysteine Proteinase of Trypanosoma cruzi: A Valid Target for Chemotherapy of Chagas Disease

Cited by 14 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Thirty Years in the Design and Development of Cruzain Inhibitors;Journal of the Brazilian Chemical Society;2024

2. The Power of Molecular Dynamics Simulations and Their Applications to Discover Cysteine Protease Inhibitors;Mini-Reviews in Medicinal Chemistry;2023-09-01

3. Effects of PCSK9 missense variants on molecular conformation and biological activity in transfected HEK293FT cells;Gene;2023-01

4. Computational Analysis of Triazole-Based Kojic Acid Analogs as Tyrosinase Inhibitors by Molecular Dynamics and Free Energy Calculations;Molecules;2022-11-23

5. Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches;Molecular Simulation;2022-09-13