Design, Synthesis, Molecular Dynamics Simulation, and Functional Evaluation of a Novel Series of 26RFa Peptide Analogues Containing a Mono- or Polyalkyl Guanidino Arginine Derivative

Karima Alim; Benjamin Lefranc; Jana Sopkova-de Oliveira Santos; Christophe Dubessy; Marie Picot; Jean A. Boutin; Hubert Vaudry; Nicolas Chartrel; David Vaudry; Julien Chuquet; Jérôme Leprince

doi:10.1021/acs.jmedchem.8b01332

Design, Synthesis, Molecular Dynamics Simulation, and Functional Evaluation of a Novel Series of 26RFa Peptide Analogues Containing a Mono- or Polyalkyl Guanidino Arginine Derivative

Journal of Medicinal Chemistry ◽

10.1021/acs.jmedchem.8b01332 ◽

2018 ◽

Vol 61 (22) ◽

pp. 10185-10197 ◽

Cited By ~ 2

Author(s):

Karima Alim ◽

Benjamin Lefranc ◽

Jana Sopkova-de Oliveira Santos ◽

Christophe Dubessy ◽

Marie Picot ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Functional Evaluation ◽

Design Synthesis ◽

Peptide Analogues

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Novel Thiophene Chalcones-Coumarin as Acetylcholinesterase Inhibitors: Design, Synthesis, Biological Evaluation, Molecular Docking, ADMET Prediction and Molecular Dynamics Simulation

Bioorganic Chemistry ◽

10.1016/j.bioorg.2021.105572 ◽

2021 ◽

pp. 105572

Author(s):

Aso Hameed Hasan ◽

Sankaranarayanan Murugesan ◽

Syazwani Itri Amran ◽

Subhash Chander ◽

Mohammed M. Alanazi ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Acetylcholinesterase Inhibitors ◽

Biological Evaluation ◽

Dynamics Simulation ◽

Design Synthesis

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Design, synthesis, biological evaluation and molecular dynamics simulation studies of imidazolidine-2,4-dione derivatives as novel PTP1B inhibitors

Biochemical and Biophysical Research Communications ◽

10.1016/j.bbrc.2021.09.047 ◽

2021 ◽

Vol 579 ◽

pp. 40-46

Author(s):

Yangchun Ma ◽

Ting-Ting Ding ◽

Ya-Ya Liu ◽

Zhi-Hui Zheng ◽

Su-Xia Sun ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Biological Evaluation ◽

Dynamics Simulation ◽

Simulation Studies ◽

Design Synthesis ◽

Ptp1b Inhibitors

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Design, synthesis, biological evaluation and molecular dynamics simulation studies of (R)-5-methylthiazolidin-4-One derivatives as megakaryocyte protein tyrosine phosphatase 2 (PTP-MEG2) inhibitors for the treatment of type 2 diabetes

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1654410 ◽

2019 ◽

Vol 38 (11) ◽

pp. 3156-3165 ◽

Cited By ~ 3

Author(s):

Jingwei Wu ◽

Yingzhan Sun ◽

Hui Zhou ◽

Ying Ma ◽

Runling Wang

Keyword(s):

Type 2 Diabetes ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Protein Tyrosine Phosphatase ◽

Tyrosine Phosphatase ◽

Biological Evaluation ◽

Dynamics Simulation ◽

Simulation Studies ◽

Design Synthesis

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Seq12, Seq12m, and Seq13m, peptide analogues of the spike glycoprotein shows antiviral properties against SARS-CoV-2: An in silico study through molecular docking, molecular dynamics simulation, and MM-PB/GBSA calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131113 ◽

2021 ◽

pp. 131113

Author(s):

Kunal Dutta ◽

Ammar D. Elmezayen ◽

Anas Al-Obaidi ◽

Wei Zhu ◽

Olga V. Morozova ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

In Silico ◽

Dynamics Simulation ◽

Spike Glycoprotein ◽

In Silico Study ◽

Peptide Analogues

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Design, synthesis, and molecular dynamics simulation studies of quinoline derivatives as protease inhibitors against SARS-CoV-2

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1946716 ◽

2021 ◽

pp. 1-24

Author(s):

Vishal K. Singh ◽

Himani Chaurasia ◽

Priyanka Kumari ◽

Anup Som ◽

Richa Mishra ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Protease Inhibitors ◽

Dynamics Simulation ◽

Quinoline Derivatives ◽

Simulation Studies ◽

Design Synthesis

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Novel 5-oxo-hexahydroquinoline derivatives: design, synthesis, in vitro P-glycoprotein-mediated multidrug resistance reversal profile and molecular dynamics simulation study

Drug Design Development and Therapy ◽

10.2147/dddt.s119995 ◽

2017 ◽

Vol Volume11 ◽

pp. 407-418 ◽

Cited By ~ 7

Author(s):

Omolbanin Shahraki ◽

Najmeh Edraki ◽

Mehdi Khoshneviszadeh ◽

Farshid Zargari ◽

Sara Ranjbar ◽

...

Keyword(s):

Molecular Dynamics ◽

Multidrug Resistance ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Design Synthesis ◽

P Glycoprotein ◽

Resistance Reversal

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Rotational dynamics and velocity segregation in plastic KCIO4: a molecular dynamics simulation

Molecular Physics ◽

10.1080/00268979809482256 ◽

1998 ◽

Vol 93 (5) ◽

pp. 703-711

Author(s):

F. AFFOUARD ◽

PH. DEPONDT

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Rotational Dynamics ◽

Dynamics Simulation

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Molecular dynamics simulation of the dynamics of supercooled silica

Philosophical Magazine B ◽

10.1080/014186398259374 ◽

1998 ◽

Vol 77 (2) ◽

pp. 297-303 ◽

Cited By ~ 24

Author(s):

J. Horbach, W. Kob, K. Binder

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation

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ACPD ligands for glutamic receptors : conformational analysis by NMR spectroscopy and molecular dynamics. Simulation in water of glutamic acid analogues containing a cyclopentane ring

Journal de Chimie Physique ◽

10.1051/jcp/1995921809 ◽

1995 ◽

Vol 92 ◽

pp. 1809-1812

Author(s):

V Larue ◽

J Gharby-Benarous ◽

D Todeschi ◽

F Acher ◽

R Azerad ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Nmr Spectroscopy ◽

Conformational Analysis ◽

Glutamic Acid ◽

Dynamics Simulation ◽

Cyclopentane Ring

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Nonequilibrium effects in electron-ion strongly coupled plasmas. Molecular dynamics simulation

Journal de Physique IV (Proceedings) ◽

10.1051/jp4:2000545 ◽

2000 ◽

Vol 10 (PR5) ◽

pp. Pr5-255-Pr5-258 ◽

Cited By ~ 5

Author(s):

G. E. Norman ◽

A. A. Valuev ◽

I. A. Valuev

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Strongly Coupled ◽

Strongly Coupled Plasmas ◽

Nonequilibrium Effects ◽

Coupled Plasmas

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