The effect of amino substituents on the interactions of quinazolone derivatives with c-KIT G-quadruplex: insight from molecular dynamics simulation study for rational design of ligands

Kiana Gholamjani Moghaddam; Seyed Majid Hashemianzadeh

doi:10.1039/c5ra13615f

The effect of amino substituents on the interactions of quinazolone derivatives with c-KIT G-quadruplex: insight from molecular dynamics simulation study for rational design of ligands

RSC Advances ◽

10.1039/c5ra13615f ◽

2015 ◽

Vol 5 (93) ◽

pp. 76642-76650 ◽

Cited By ~ 4

Author(s):

Kiana Gholamjani Moghaddam ◽

Seyed Majid Hashemianzadeh

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Rational Design ◽

Ligand Design ◽

Dynamics Simulation ◽

Rational Ligand Design ◽

G Quadruplex ◽

Ligand Interactions ◽

Insight Into

Our study provides insight into the effect of different substituents on the G-quadruplex–ligand interactions which helps us rational ligand design.

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Theoretical Insight into the Library Screening Approach for Binding of Intermolecular G-Quadruplex RNA and Small Molecules through Docking and Molecular Dynamics Simulation Studies

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c10991 ◽

2021 ◽

Author(s):

Soma Roy ◽

Asfa Ali ◽

Santanu Bhattacharya

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Small Molecules ◽

Dynamics Simulation ◽

Library Screening ◽

Simulation Studies ◽

Screening Approach ◽

G Quadruplex ◽

Theoretical Insight ◽

Insight Into

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Insight into the Interfacial Behavior of Surfactants and Asphaltenes: Molecular Dynamics Simulation Study

Energy & Fuels ◽

10.1021/acs.energyfuels.0c01596 ◽

2020 ◽

Vol 34 (11) ◽

pp. 13536-13551 ◽

Cited By ~ 1

Author(s):

Mohammadali Ahmadi ◽

Zhangxin Chen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Interfacial Behavior ◽

Insight Into

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New insight into surface wetting of coal with varying coalification degree: An experimental and molecular dynamics simulation study

Applied Surface Science ◽

10.1016/j.apsusc.2020.145610 ◽

2020 ◽

Vol 511 ◽

pp. 145610 ◽

Cited By ~ 8

Author(s):

Rui Zhang ◽

Yaowen Xing ◽

Yangchao Xia ◽

Jiaqian Luo ◽

Jinlong Tan ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Surface Wetting ◽

Insight Into

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Conformational deviation of Thrombin binding G-quadruplex aptamer (TBA) in presence of divalent cation Sr2+: A classical molecular dynamics simulation study

International Journal of Biological Macromolecules ◽

10.1016/j.ijbiomac.2018.09.102 ◽

2019 ◽

Vol 121 ◽

pp. 350-363 ◽

Cited By ~ 10

Author(s):

Saikat Pal ◽

Sandip Paul

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Divalent Cation ◽

Simulation Study ◽

Dynamics Simulation ◽

Classical Molecular Dynamics ◽

G Quadruplex

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Force-induced unfolding of human telomeric G-quadruplex: A steered molecular dynamics simulation study

Biochemical and Biophysical Research Communications ◽

10.1016/j.bbrc.2008.12.006 ◽

2009 ◽

Vol 379 (1) ◽

pp. 70-75 ◽

Cited By ~ 33

Author(s):

Hui Li ◽

En-hua Cao ◽

Thomas Gisler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Steered Molecular Dynamics ◽

Dynamics Simulation ◽

Steered Molecular Dynamics Simulation ◽

G Quadruplex

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Insight into the topology effect on the diffusion of ethene and propene in zeolites: A molecular dynamics simulation study

Journal of Energy Chemistry ◽

10.1016/s2095-4956(14)60272-2 ◽

2013 ◽

Vol 22 (6) ◽

pp. 914-918 ◽

Cited By ~ 27

Author(s):

Chuanming Wang ◽

Bowei Li ◽

Yangdong Wang ◽

Zaiku Xie

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Insight Into

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Insight into the viscosity enhancement ability of Ca(NO3)2 on the binary molten nitrate salt: A molecular dynamics simulation study

Chemical Engineering Journal ◽

10.1016/j.cej.2018.09.190 ◽

2019 ◽

Vol 377 ◽

pp. 120029 ◽

Cited By ~ 7

Author(s):

Haiou Ni ◽

Jie Wu ◽

Ze Sun ◽

Guimin Lu ◽

Jianguo Yu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Nitrate Salt ◽

Viscosity Enhancement ◽

Insight Into

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Effect of Hydrated and Nonhydrated Choline Chloride–Urea Deep Eutectic Solvent (Reline) on Thrombin-Binding G-quadruplex Aptamer (TBA): A Classical Molecular Dynamics Simulation Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b01111 ◽

2019 ◽

Vol 123 (18) ◽

pp. 11686-11698 ◽

Cited By ~ 8

Author(s):

Saikat Pal ◽

Sandip Paul

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Choline Chloride ◽

Deep Eutectic Solvent ◽

Dynamics Simulation ◽

Classical Molecular Dynamics ◽

G Quadruplex

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A molecular dynamics simulation study to investigate poly(vinyl acetate)-poly(dimethyl siloxane) based easy-clean coating: An insight into the surface behavior and substrate interaction

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127342 ◽

2020 ◽

Vol 1202 ◽

pp. 127342 ◽

Cited By ~ 4

Author(s):

Sushanta K. Sethi ◽

Lokesh Soni ◽

Uday Shankar ◽

Rishi Pal Chauhan ◽

Gaurav Manik

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Vinyl Acetate ◽

Simulation Study ◽

Dynamics Simulation ◽

Substrate Interaction ◽

Dimethyl Siloxane ◽

Surface Behavior ◽

Insight Into

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Structural Insight into Self Assembly of Sophorolipids: A Molecular Dynamics Simulation Study

nano Online ◽

10.1515/nano.0048.00072 ◽

2017 ◽

Author(s):

Prithvi Raj Pandey ◽

Prabhu Dhasaiyan ◽

B. L. V. Prasad ◽

Sudip Roy

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Self Assembly ◽

Dynamics Simulation ◽

Structural Insight ◽

Insight Into

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