Homology modeling of dihydrofolate reductase from T. gondii bonded to antagonists: molecular docking and molecular dynamics simulations

Débora Pacheco Homem; Rogério Flores; Priscilla Tosqui; Thiago de Castro Rozada; Ernani Abicht Basso; Arquimedes Gasparotto Junior; Flavio Augusto Vicente Seixas

doi:10.1039/c3mb25530a

Homology modeling of dihydrofolate reductase from T. gondii bonded to antagonists: molecular docking and molecular dynamics simulations

Molecular BioSystems ◽

10.1039/c3mb25530a ◽

2013 ◽

Vol 9 (6) ◽

pp. 1308 ◽

Cited By ~ 11

Author(s):

Débora Pacheco Homem ◽

Rogério Flores ◽

Priscilla Tosqui ◽

Thiago de Castro Rozada ◽

Ernani Abicht Basso ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

Dihydrofolate Reductase ◽

Dynamics Simulations

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Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-018-3582-2 ◽

2018 ◽

Vol 24 (4) ◽

Cited By ~ 2

Author(s):

Lili Dong ◽

Ruirui Feng ◽

Jiawei Bi ◽

Shengqiang Shen ◽

Huizhe Lu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

Interaction Mechanism ◽

3D Qsar ◽

Qsar Studies ◽

Dynamics Simulations ◽

Insight Into

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Homology modelling, molecular docking, and molecular dynamics simulations reveal the inhibition of Leishmania donovani dihydrofolate reductase-thymidylate synthase enzyme by Withaferin-A

BMC Research Notes ◽

10.1186/s13104-018-3354-1 ◽

2018 ◽

Vol 11 (1) ◽

Cited By ~ 10

Author(s):

Bharadwaja Vadloori ◽

A. K. Sharath ◽

N. Prakash Prabhu ◽

Radheshyam Maurya

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Dihydrofolate Reductase ◽

Thymidylate Synthase ◽

Leishmania Donovani ◽

Homology Modelling ◽

Withaferin A ◽

Dynamics Simulations

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Identification of novel Plasmodium falciparum PI4KB inhibitors as potential anti-malarial drugs: Homology modeling, molecular docking and molecular dynamics simulations

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2019.03.010 ◽

2019 ◽

Vol 80 ◽

pp. 79-89 ◽

Cited By ~ 3

Author(s):

Mahmoud A.A. Ibrahim ◽

Alaa H.M. Abdelrahman ◽

Alaa M.A. Hassan

Keyword(s):

Molecular Dynamics ◽

Plasmodium Falciparum ◽

Molecular Docking ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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Homology modeling, molecular docking, and molecular dynamics simulations elucidated α-fetoprotein binding modes

BMC Bioinformatics ◽

10.1186/1471-2105-14-s14-s6 ◽

2013 ◽

Vol 14 (S14) ◽

Cited By ~ 47

Author(s):

Jie Shen ◽

Wenqian Zhang ◽

Hong Fang ◽

Roger Perkins ◽

Weida Tong ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

Binding Modes ◽

Dynamics Simulations

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Prediction of the Binding Affinities and Selectivity for CB1 and CB2 Ligands Using Homology Modeling, Molecular Docking, Molecular Dynamics Simulations, and MM-PBSA Binding Free Energy Calculations

ACS Chemical Neuroscience ◽

10.1021/acschemneuro.9b00696 ◽

2020 ◽

Vol 11 (8) ◽

pp. 1139-1158 ◽

Cited By ~ 3

Author(s):

Beihong Ji ◽

Shuhan Liu ◽

Xibing He ◽

Viet Hoang Man ◽

Xiang-Qun Xie ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Docking ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

Binding Free Energy ◽

Free Energy Calculations ◽

Binding Affinities ◽

Binding Free Energy Calculations ◽

Dynamics Simulations

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Structural insights into human microsomal epoxide hydrolase by combined homology modeling, molecular dynamics simulations, and molecular docking calculations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.25251 ◽

2017 ◽

Vol 85 (4) ◽

pp. 720-730 ◽

Cited By ~ 5

Author(s):

Patricia Saenz-Méndez ◽

Aline Katz ◽

María Lucía Pérez-Kempner ◽

Oscar N. Ventura ◽

Marta Vázquez

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

Epoxide Hydrolase ◽

Microsomal Epoxide Hydrolase ◽

Docking Calculations ◽

Dynamics Simulations ◽

Structural Insights

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Structural investigation of tetrahydropteridin analogues as selective PLK1 inhibitors for treating cancer through combined QSAR techniques, molecular docking, and molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116235 ◽

2021 ◽

Vol 335 ◽

pp. 116235

Author(s):

Jian-Bo Tong ◽

Ding Luo ◽

Shuai Bian ◽

Xing Zhang

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Structural Investigation ◽

Dynamics Simulations

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Investigation of the newly characterized baimantuoluoamide a and baimantuoluoamide b alkaloids as potential cyclin-dependent kinase 4 (CDK4) inhibitors using molecular docking and molecular dynamics simulations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.129925 ◽

2021 ◽

Vol 1230 ◽

pp. 129925

Author(s):

K. Gurushankar ◽

Hrvoje Rimac ◽

V. Potemkin ◽

M. Grishina

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Cyclin Dependent Kinase ◽

Dynamics Simulations

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Identification of the structural features of quinazoline derivatives as EGFR inhibitors using 3D-QSAR modeling, molecular docking, molecular dynamics simulations and free energy calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1956591 ◽

2021 ◽

pp. 1-16

Author(s):

Fangfang Wang ◽

Wei Yang ◽

Hongping Liu ◽

Bo Zhou

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

3D Qsar ◽

Structural Features ◽

Free Energy Calculations ◽

Qsar Modeling ◽

Quinazoline Derivatives ◽

Dynamics Simulations

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Promising inhibitors of nsp2 of CHIKV using molecular docking and temperature-dependent molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1873863 ◽

2021 ◽

pp. 1-9

Author(s):

Mahendera Kumar Meena ◽

Durgesh Kumar ◽

Kamlesh Kumari ◽

Nagendra Kumar Kaushik ◽

Rammapa Venkatesh Kumar ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Temperature Dependent ◽

Dynamics Simulations

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