Identification of marine fungi-based antiviral agents as potential inhibitors of SARS-CoV-2 by molecular docking, ADMET and molecular dynamic study

Journal of Computational Biophysics and Chemistry ◽

10.1142/s2737416522500065 ◽

2021 ◽

Author(s):

Mahnoor Qaisar ◽

Shabbir Muhammad ◽

Javed Iqbal ◽

Rasheed Ahmad Khera ◽

Abdullah G. Al-Sehemi ◽

...

Keyword(s):

Molecular Docking ◽

Molecular Dynamic ◽

Marine Fungi ◽

Antiviral Agents ◽

Dynamic Study ◽

Molecular Dynamic Study ◽

Potential Inhibitors

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Identification of potential inhibitors of SARS-CoV-2 main protease and spike receptor from 10 important spices through structure-based virtual screening and molecular dynamic study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1819883 ◽

2020 ◽

pp. 1-22

Author(s):

Debanjan Sen ◽

Pradip Debnath ◽

Bimal Debnath ◽

Samhita Bhaumik ◽

Sudhan Debnath

Keyword(s):

Virtual Screening ◽

Molecular Dynamic ◽

Dynamic Study ◽

Molecular Dynamic Study ◽

Main Protease ◽

Potential Inhibitors

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Combined multi-pharmacophore, molecular docking and molecular dynamic study for discovery of promising MTH1 inhibitors

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.02.034 ◽

2017 ◽

Vol 1137 ◽

pp. 33-42 ◽

Author(s):

Duoqian Dai ◽

Lu Zhou ◽

Xiaohong Zhu ◽

Rong You ◽

Liangliang Zhong

Keyword(s):

Molecular Docking ◽

Molecular Dynamic ◽

Dynamic Study ◽

Molecular Dynamic Study

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Identification of nonplanar small molecule for G-quadruplex grooves: Molecular docking and molecular dynamic study

Bioorganic & Medicinal Chemistry Letters ◽

10.1016/j.bmcl.2011.09.125 ◽

2011 ◽

Vol 21 (23) ◽

pp. 6969-6972 ◽

Author(s):

Jinlian Li ◽

Xiaoqiang Jin ◽

LiHong Hu ◽

Jianping Wang ◽

Zhongmin Su

Keyword(s):

Molecular Docking ◽

Molecular Dynamic ◽

Small Molecule ◽

Dynamic Study ◽

Molecular Dynamic Study ◽

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Imino isatin derivatives; synthesis, in silico molecular dynamic study over monoamine oxidase B, ADME prediction, and in vitro cytotoxicity evaluation

Journal of the Chinese Chemical Society ◽

10.1002/jccs.202000170 ◽

2021 ◽

Author(s):

Samaneh Ahmadi ◽

Homa Azizian ◽

Javad Azizian

Keyword(s):

Monoamine Oxidase ◽

Molecular Dynamic ◽

In Silico ◽

In Vitro Cytotoxicity ◽

Dynamic Study ◽

Monoamine Oxidase B ◽

Adme Prediction ◽

Molecular Dynamic Study ◽

Isatin Derivatives

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Molecular dynamic study of peculiarities of plastic deformation of anisotropic crystals

10.1063/5.0034141 ◽

2020 ◽

Author(s):

A. Yu. Nikonov

Keyword(s):

Plastic Deformation ◽

Molecular Dynamic ◽

Dynamic Study ◽

Molecular Dynamic Study

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Molecular dynamic study of the mechanical properties of TiAlTaN coating on a titanium substrate subjected to scratching

10.1063/5.0034153 ◽

2020 ◽

Author(s):

A. Yu. Nikonov

Keyword(s):

Mechanical Properties ◽

Molecular Dynamic ◽

Titanium Substrate ◽

Dynamic Study ◽

Molecular Dynamic Study

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A molecular dynamic study on the dissociation mechanism of SI methane hydrate in inorganic salt aqueous solutions

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2017.03.022 ◽

2017 ◽

Vol 75 ◽

pp. 403-412 ◽

Author(s):

Jiafang Xu ◽

Zhe Chen ◽

Jinxiang Liu ◽

Zening Sun ◽

Xiaopu Wang ◽

...

Keyword(s):

Aqueous Solutions ◽

Molecular Dynamic ◽

Methane Hydrate ◽

Inorganic Salt ◽

Dynamic Study ◽

Dissociation Mechanism ◽

Molecular Dynamic Study

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Asphaltene aggregation onset during high-salinity waterflooding of reservoirs (a molecular dynamic study)

Petroleum Science and Technology ◽

10.1080/10916466.2018.1506809 ◽

2018 ◽

Vol 36 (21) ◽

pp. 1725-1732 ◽

Author(s):

Salah Yaseen ◽

G.Ali Mansoori

Keyword(s):

Molecular Dynamic ◽

High Salinity ◽

Dynamic Study ◽

Molecular Dynamic Study

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Molecular Dynamic Study of the Behavior of Confined [BMIM][PF6] Ionic Liquids: Pore Size Dependence

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024418120087 ◽

2018 ◽

Vol 92 (12) ◽

pp. 2524-2529

Author(s):

Cui Liu ◽

Hui Feng

Keyword(s):

Ionic Liquids ◽

Pore Size ◽

Molecular Dynamic ◽

Size Dependence ◽

Dynamic Study ◽

Molecular Dynamic Study

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Effect of a monomeric sequence on the structure of hydrated Nafion in the sandwich model and solvent dynamics in nano-channels: a molecular dynamic study

Molecular Physics ◽

10.1080/00268976.2010.511635 ◽

2010 ◽

Vol 108 (24) ◽

pp. 3393-3404 ◽

Author(s):

Hadi Abroshan ◽

Hamed Akbarzadeh ◽

Farid Taherkhani ◽

Gholamabbas Parsafar

Keyword(s):

Molecular Dynamic ◽

Dynamic Study ◽

Molecular Dynamic Study ◽

Solvent Dynamics ◽

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