Inhibition Mechanism of Indoleamine 2, 3-Dioxygenase 1 (IDO1) by Amidoxime Derivatives and Its Revelation in Drug Design: Comparative Molecular Dynamics Simulations

Inhibition Mechanism ◽

Indoleamine 2 ◽

Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations

Mini-Reviews in Medicinal Chemistry ◽

10.2174/1389557516666160623101129 ◽

2016 ◽

Vol 16 (14) ◽

pp. 1112-1124 ◽

Cited By ~ 13

Author(s):

Jacopo Sgrignani ◽

Andrea Cavalli ◽

Giorgio Colombo ◽

Alessandra Magistrato

Keyword(s):

Molecular Dynamics ◽

Inhibition Mechanism ◽

Classical Molecular Dynamics ◽

Computational Perspective ◽

Human Aromatase ◽

Probing the Allosteric Inhibition Mechanism of a Spike Protein Using Molecular Dynamics Simulations and Active Compound Identifications

Journal of Medicinal Chemistry ◽

10.1021/acs.jmedchem.1c00320 ◽

2021 ◽

Author(s):

Qian Wang ◽

Lin Wang ◽

Yumin Zhang ◽

XiangLei Zhang ◽

Leike Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Active Compound ◽

Spike Protein ◽

Inhibition Mechanism ◽

Allosteric Inhibition ◽

Molecular dynamics simulations of the interaction of Mouse and Torpedo acetylcholinesterase with covalent inhibitors explain their differential reactivity: Implications for drug design

Chemico-Biological Interactions ◽

10.1016/j.cbi.2019.06.028 ◽

2019 ◽

Vol 310 ◽

pp. 108715 ◽

Cited By ~ 4

Author(s):

Nellore Bhanu Chandar ◽

Irena Efremenko ◽

Israel Silman ◽

Jan M.L. Martin ◽

Joel L. Sussman

Keyword(s):

Molecular Dynamics ◽

Drug Design ◽

Differential Reactivity ◽

Covalent Inhibitors ◽

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

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2015.1100139 ◽

2015 ◽

Vol 34 (9) ◽

pp. 1969-1978 ◽

Cited By ~ 8

Author(s):

L.V.B. Hoelz ◽

V.F. Leal ◽

C.R. Rodrigues ◽

P.G. Pascutti ◽

M.G. Albuquerque ◽

...

Keyword(s):

Molecular Dynamics ◽

Inhibition Mechanism ◽

Acidic Ph ◽

Aqueous Solvent ◽

Restrained molecular dynamics simulations of HIV-1 protease: The first step in validating a new target for drug design

Biopolymers ◽

10.1002/bip.20497 ◽

2006 ◽

Vol 82 (3) ◽

pp. 272-284 ◽

Cited By ~ 41

Author(s):

Alexander L. Perryman ◽

Jung-Hsin Lin ◽

J. Andrew McCammon

Keyword(s):

Molecular Dynamics ◽

Drug Design ◽

Dynamics Simulations ◽

Hiv 1 ◽

Restrained Molecular Dynamics

Insights into the Interaction Mechanism of Ligands with Aβ42 Based on Molecular Dynamics Simulations and Mechanics: Implications of Role of Common Binding Site in Drug Design for Alzheimer's Disease

Chemical Biology & Drug Design ◽

10.1111/cbdd.12555 ◽

2015 ◽

Vol 86 (4) ◽

pp. 805-812 ◽

Cited By ~ 14

Author(s):

Harish S. Kundaikar ◽

Mariam S. Degani

Keyword(s):

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Molecular Dynamics ◽

Drug Design ◽

Binding Site ◽

Interaction Mechanism ◽

Incorporating Molecular Dynamics Simulations into Rational Drug Design: A Case Study on Influenza a Neuraminidases

Bioinformatics ◽

10.5772/52642 ◽

2012 ◽

Cited By ~ 1

Author(s):

Ly Le

Keyword(s):

Molecular Dynamics ◽

Drug Design ◽

Influenza A ◽

Rational Drug Design ◽

Rational Drug ◽

Computer-Aided Perspective for the Design of Flexible HIV Non- Nucleoside Reverse Transcriptase Inhibitors (NNRTIs): de-novo Drug Design, Virtual Screening and Molecular Dynamics Simulations

Letters in Drug Design & Discovery ◽

10.2174/15701808113109990048 ◽

2014 ◽

Vol 11 (4) ◽

pp. 513-524 ◽

Cited By ~ 2

Author(s):

Suri Moonsamy ◽

Mahmoud Soliman

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Drug Design ◽

Reverse Transcriptase ◽

De Novo ◽

Reverse Transcriptase Inhibitors ◽

De Novo Drug Design ◽

Computer Aided ◽

Elucidating the Inhibition Mechanism of HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors through Multicopy Molecular Dynamics Simulations

Journal of Molecular Biology ◽

10.1016/j.jmb.2009.03.037 ◽

2009 ◽

Vol 388 (3) ◽

pp. 644-658 ◽

Cited By ~ 62

Author(s):

Anthony Ivetac ◽

J. Andrew McCammon

Keyword(s):

Molecular Dynamics ◽

Reverse Transcriptase ◽

Inhibition Mechanism ◽

Reverse Transcriptase Inhibitors ◽

Nucleoside Reverse Transcriptase Inhibitors ◽

Dynamics Simulations ◽

Hiv 1

Exploring the inhibition mechanism on HIF-2 by inhibitor PT2399 and 0X3 using molecular dynamics simulations

Journal of Molecular Recognition ◽

10.1002/jmr.2730 ◽

2018 ◽

Vol 31 (10) ◽

pp. e2730 ◽

Cited By ~ 4

Author(s):

Dong-Ru Sun ◽

Zhi-Jun Wang ◽

Qing-Chuan Zheng ◽

Hong-Xing Zhang

Keyword(s):

Molecular Dynamics ◽

Inhibition Mechanism ◽