Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.09.059 ◽

2017 ◽

Vol 1129 ◽

pp. 86-97 ◽

Cited By ~ 7

Author(s):

Vidya V. Menon ◽

Egemen Foto ◽

Y. Sheena Mary ◽

Esin Karatas ◽

C. Yohannan Panicker ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Spectroscopic Analysis ◽

Docking Study ◽

Molecular Docking Study ◽

Dynamics Simulations

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Synthesis, XRD crystal structure, spectroscopic characterization, local reactive properties using DFT and molecular dynamics simulations and molecular docking study of (E)-1-(4-bromophenyl)-3-(4-(trifluoromethoxy)phenyl)prop-2-en-1-one

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.02.045 ◽

2017 ◽

Vol 1137 ◽

pp. 419-430 ◽

Cited By ~ 8

Author(s):

Suhana Arshad ◽

Renjith Raveendran Pillai ◽

Dian Alwani Zainuri ◽

Nuridayanti Che Khalib ◽

Ibrahim Abdul Razak ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Spectroscopic Characterization ◽

Docking Study ◽

Molecular Docking Study ◽

Dynamics Simulations ◽

Reactive Properties

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In silico exploration of aryl sulfonamide analogs as voltage-gated sodium channel 1.7 inhibitors by using 3D-QSAR, molecular docking study, and molecular dynamics simulations

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2018.10.009 ◽

2018 ◽

Vol 77 ◽

pp. 214-225 ◽

Cited By ~ 17

Author(s):

Mingxing Wang ◽

Ying Wang ◽

Dejiang Kong ◽

Hailun Jiang ◽

Jian Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Sodium Channel ◽

Molecular Dynamics Simulations ◽

In Silico ◽

3D Qsar ◽

Docking Study ◽

Molecular Docking Study ◽

Voltage Gated ◽

Dynamics Simulations

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In Silico Exploration of 1,7-Diazacarbazole Analogs as Checkpoint Kinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study, and Molecular Dynamics Simulations

Molecules ◽

10.3390/molecules21050591 ◽

2016 ◽

Vol 21 (5) ◽

pp. 591 ◽

Cited By ~ 5

Author(s):

Xiaodong Gao ◽

Liping Han ◽

Yujie Ren

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

In Silico ◽

3D Qsar ◽

Docking Study ◽

Molecular Docking Study ◽

Checkpoint Kinase ◽

Checkpoint Kinase 1 ◽

Dynamics Simulations

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Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.01.021 ◽

2018 ◽

Vol 1158 ◽

pp. 156-175 ◽

Cited By ~ 14

Author(s):

Renjith Thomas ◽

Mossaraf Hossain ◽

Y. Sheena Mary ◽

K.S. Resmi ◽

Stevan Armaković ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Spectroscopic Analysis ◽

Imidazole Derivatives ◽

Dynamics Simulations ◽

Reactive Properties

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Structural investigation of tetrahydropteridin analogues as selective PLK1 inhibitors for treating cancer through combined QSAR techniques, molecular docking, and molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116235 ◽

2021 ◽

Vol 335 ◽

pp. 116235

Author(s):

Jian-Bo Tong ◽

Ding Luo ◽

Shuai Bian ◽

Xing Zhang

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Structural Investigation ◽

Dynamics Simulations

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Investigation of the newly characterized baimantuoluoamide a and baimantuoluoamide b alkaloids as potential cyclin-dependent kinase 4 (CDK4) inhibitors using molecular docking and molecular dynamics simulations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.129925 ◽

2021 ◽

Vol 1230 ◽

pp. 129925

Author(s):

K. Gurushankar ◽

Hrvoje Rimac ◽

V. Potemkin ◽

M. Grishina

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Cyclin Dependent Kinase ◽

Dynamics Simulations

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Identification of the structural features of quinazoline derivatives as EGFR inhibitors using 3D-QSAR modeling, molecular docking, molecular dynamics simulations and free energy calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1956591 ◽

2021 ◽

pp. 1-16

Author(s):

Fangfang Wang ◽

Wei Yang ◽

Hongping Liu ◽

Bo Zhou

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

3D Qsar ◽

Structural Features ◽

Free Energy Calculations ◽

Qsar Modeling ◽

Quinazoline Derivatives ◽

Dynamics Simulations

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Promising inhibitors of nsp2 of CHIKV using molecular docking and temperature-dependent molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1873863 ◽

2021 ◽

pp. 1-9

Author(s):

Mahendera Kumar Meena ◽

Durgesh Kumar ◽

Kamlesh Kumari ◽

Nagendra Kumar Kaushik ◽

Rammapa Venkatesh Kumar ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Temperature Dependent ◽

Dynamics Simulations

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Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations

SAR and QSAR in Environmental Research ◽

10.1080/1062936x.2021.1960601 ◽

2021 ◽

pp. 1-20

Author(s):

A. Arwansyah ◽

A.R. Arif ◽

I. Ramli ◽

I. Kurniawan ◽

S. Sukarti ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Molecular Modelling ◽

Homology Modelling ◽

Dynamics Simulations ◽

Integrated Study

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Treatment of Liver Disease using Secondary Metabolites of Azadirachta indica by Molecular Docking and Molecular Dynamics Simulations

10.22541/au.160369567.77185532/v1 ◽

2020 ◽

Author(s):

Divya Singh ◽

Noopur Khare

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Liver Disease ◽

Secondary Metabolites ◽

Molecular Dynamics Simulations ◽

Azadirachta Indica ◽

Dynamics Simulations

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