Effects of natural compounds on conformational properties and hairpin formation of amyloid-β42 monomer: docking and molecular dynamics simulation study

Mohammad Ghorbani; Hossein Soleymani; Abdollah Allahverdi; Seyedehsamaneh Shojaeilangari; Hossein Naderi-Manesh

doi:10.1080/07391102.2019.1664934

Effects of natural compounds on conformational properties and hairpin formation of amyloid-β42 monomer: docking and molecular dynamics simulation study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1664934 ◽

2019 ◽

Vol 38 (11) ◽

pp. 3371-3383 ◽

Cited By ~ 2

Author(s):

Mohammad Ghorbani ◽

Hossein Soleymani ◽

Abdollah Allahverdi ◽

Seyedehsamaneh Shojaeilangari ◽

Hossein Naderi-Manesh

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Natural Compounds ◽

Dynamics Simulation ◽

Conformational Properties ◽

Hairpin Formation

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A combined NMR and molecular dynamics simulation study to determine the conformational properties of agonists and antagonists against experimental autoimmune encephalomyelitis

Bioorganic & Medicinal Chemistry ◽

10.1016/j.bmc.2007.11.083 ◽

2008 ◽

Vol 16 (5) ◽

pp. 2171-2182 ◽

Cited By ~ 16

Author(s):

Efthimia D. Mantzourani ◽

Klemen Blokar ◽

Theodore V. Tselios ◽

John M. Matsoukas ◽

James A. Platts ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Experimental Autoimmune Encephalomyelitis ◽

Simulation Study ◽

Dynamics Simulation ◽

Autoimmune Encephalomyelitis ◽

Conformational Properties ◽

Experimental Autoimmune

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Conformational properties of cyclooctane: a molecular dynamics simulation study

Molecular Physics ◽

10.1080/00268970009483284 ◽

2000 ◽

Vol 98 (4) ◽

pp. 211-218 ◽

Cited By ~ 8

Author(s):

RISHIKESH K. BHARADWAJ

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Conformational Properties

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Discovery of Natural Compounds as Potential Inhibitors of Human Carbonic Anhydrase II: An Integrated Virtual Screening, Docking, and Molecular Dynamics Simulation Study

OMICS A Journal of Integrative Biology ◽

10.1089/omi.2021.0059 ◽

2021 ◽

Author(s):

Farah Anjum ◽

Fatima Ali ◽

Taj Mohammad ◽

Alaa Shafie ◽

Omar Akhtar ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Carbonic Anhydrase ◽

Simulation Study ◽

Natural Compounds ◽

Dynamics Simulation ◽

Carbonic Anhydrase Ii ◽

Human Carbonic Anhydrase ◽

Potential Inhibitors

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Solvent-Modulated Influence of Intramolecular Hydrogen-Bonding on the Conformational Properties of the Hydroxymethyl Group in Glucose and Galactose: A Molecular Dynamics Simulation Study

Helvetica Chimica Acta ◽

10.1002/hlca.201600158 ◽

2016 ◽

Vol 100 (1) ◽

pp. e1600158 ◽

Cited By ~ 5

Author(s):

Alice Lonardi ◽

Pavel Oborský ◽

Philippe H. Hünenberger

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Intramolecular Hydrogen Bonding ◽

Dynamics Simulation ◽

Hydroxymethyl Group ◽

Conformational Properties ◽

Intramolecular Hydrogen

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A combined NMR and molecular dynamics simulation study to determine the conformational properties of rat/mouse 35-55 myelin oligodendrocyte glycoprotein epitope implicated in the induction of experimental autoimmune encephalomyelitis

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2016.1188418 ◽

2016 ◽

Vol 35 (7) ◽

pp. 1559-1567 ◽

Cited By ~ 2

Author(s):

Dimitrios Ntountaniotis ◽

Μarianna Vanioti ◽

Golfo G. Kordopati ◽

Tahsin F. Kellici ◽

Konstantinos D. Marousis ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Experimental Autoimmune Encephalomyelitis ◽

Simulation Study ◽

Myelin Oligodendrocyte Glycoprotein ◽

Dynamics Simulation ◽

Autoimmune Encephalomyelitis ◽

Conformational Properties ◽

Experimental Autoimmune

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In silico based unraveling of New Delhi metallo-β-lactamase (NDM-1) inhibitors from natural compounds: a molecular docking and molecular dynamics simulation study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1627248 ◽

2019 ◽

Vol 38 (7) ◽

pp. 2093-2103 ◽

Cited By ~ 1

Author(s):

Mashihur Rahman ◽

Md. Khurshid Alam Khan

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

In Silico ◽

Natural Compounds ◽

Dynamics Simulation ◽

New Delhi

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Identification of bioactive natural compounds as efficient inhibitors against Mycobacterium tuberculosis protein-targets: A molecular docking and molecular dynamics simulation study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117340 ◽

2021 ◽

pp. 117340

Author(s):

Sravan Kumar Miryala ◽

Soumya Basu ◽

Aniket Naha ◽

Reetika Debroy ◽

Sudha Ramaiah ◽

...

Keyword(s):

Molecular Dynamics ◽

Mycobacterium Tuberculosis ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Natural Compounds ◽

Dynamics Simulation ◽

Protein Targets

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Molecular dynamics simulation study of the response of polyurea to a shock

10.26226/morressier.5f5f8e69aa777f8ba5bd5f91 ◽

2020 ◽

Author(s):

Manva Manva

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation

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Salient Structural Features of Human Lemur Tyrosine Kinase 3 (LMTK3) Domain from Molecular Dynamics Simulation Study

Current Biotechnology ◽

10.2174/2213529404666180125161856 ◽

2018 ◽

Vol 7 (4) ◽

pp. 309-316

Author(s):

Himakshi Sarma ◽

Venkata Satish Kumar Mattaparthi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Tyrosine Kinase ◽

Simulation Study ◽

Structural Features ◽

Dynamics Simulation

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Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+⋯BeH2

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.035 ◽

2005 ◽

Vol 410 (1-3) ◽

pp. 54-58 ◽

Cited By ~ 12

Author(s):

Aiko Hayashi ◽

Motoyuki Shiga ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Path Integral ◽

Simulation Study ◽

Dynamics Simulation ◽

Dihydrogen Bond

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