An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation

Journal of Molecular Modeling ◽

10.1007/s00894-018-3790-9 ◽

2018 ◽

Vol 24 (9) ◽

Author(s):

Yuanqiang Wang ◽

Weiwei Lin ◽

Nan Wu ◽

Xibing He ◽

Junmei Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

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Insight into Ginkgo biloba L. Extract on the Improved Spatial Learning and Memory by Chemogenomics Knowledgebase, Molecular Docking, Molecular Dynamics Simulation, and Bioassay Validations

ACS Omega ◽

10.1021/acsomega.9b03960 ◽

2020 ◽

Vol 5 (5) ◽

pp. 2428-2439 ◽

Author(s):

Yan Chen ◽

Zhiwei Feng ◽

Mingzhe Shen ◽

Weiwei Lin ◽

Yuanqiang Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Learning And Memory ◽

Spatial Learning ◽

Ginkgo Biloba ◽

Dynamics Simulation ◽

Spatial Learning And Memory ◽

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Structural insight into the serotonin (5-HT) receptor family by molecular docking, molecular dynamics simulation and systems pharmacology analysis

Acta Pharmacologica Sinica ◽

10.1038/s41401-019-0217-9 ◽

2019 ◽

Vol 40 (9) ◽

pp. 1138-1156 ◽

Author(s):

Yuan-qiang Wang ◽

Wei-wei Lin ◽

Nan Wu ◽

Si-yi Wang ◽

Mao-zi Chen ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Systems Pharmacology ◽

Structural Insight ◽

Insight Into ◽

Receptor Family

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Molecular Insight into the Interaction between Camptothecin and Acyclic Cucurbit[4]urils as Efficient Nanocontainers in Comparison with Cucurbit[7]uril: Molecular Docking and Molecular Dynamics Simulation

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.9b01087 ◽

2020 ◽

Vol 60 (3) ◽

pp. 1791-1803

Author(s):

Nasim Ahmadian ◽

Faramarz Mehrnejad ◽

Mehriar Amininasab

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

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Structural Insight into Tetrameric hTRPV1 from Homology Modeling, Molecular Docking, Molecular Dynamics Simulation, Virtual Screening, and Bioassay Validations

Journal of Chemical Information and Modeling ◽

10.1021/ci5007189 ◽

2015 ◽

Vol 55 (3) ◽

pp. 572-588 ◽

Author(s):

Zhiwei Feng ◽

Larry V. Pearce ◽

Xiaomeng Xu ◽

Xiaole Yang ◽

Peng Yang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Homology Modeling ◽

Dynamics Simulation ◽

Structural Insight ◽

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Computational Investigation of Novel Farnesyltransferase Inhibitors Using 3D-QSAR Pharmacophore Modeling, Virtual Screening, Molecular Docking and Molecular Dynamics Simulation Studies: A New Insight into Cancer Treatment

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130667 ◽

2021 ◽

pp. 130667

Author(s):

Arman Safavi ◽

Elaheh Sadat Ghodousi ◽

Mehdi Ghavamizadeh ◽

Mohamad Sabaghan ◽

Omid Azadbakht ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

3D Qsar ◽

Pharmacophore Modeling ◽

Dynamics Simulation ◽

Farnesyltransferase Inhibitors ◽

Simulation Studies ◽

Computational Investigation ◽

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Atomic insight into designed carbamate-based derivatives as acetylcholine esterase (AChE) inhibitors: a computational study by multiple molecular docking and molecular dynamics simulation

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2016.1268977 ◽

2017 ◽

Vol 36 (1) ◽

pp. 126-138 ◽

Author(s):

Tecush Mohammadi ◽

Yousef Ghayeb

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Computational Study ◽

Acetylcholine Esterase ◽

Dynamics Simulation ◽

Ache Inhibitors ◽

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Insight into the Structure of Tetramer hTRPV1 from Homology Modeling, Molecular Docking, Molecular Dynamics Simulation and Virtual Screening

Biophysical Journal ◽

10.1016/j.bpj.2014.11.697 ◽

2015 ◽

Vol 108 (2) ◽

pp. 124a-125a

Author(s):

Zhiwei Feng

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Homology Modeling ◽

Dynamics Simulation ◽

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Molecular Docking and Molecular Dynamics Simulation Based Approach to Explore the Dual Inhibitor Against HIV-1 Reverse Transcriptase and Integrase

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207320666170615104703 ◽

2017 ◽

Vol 20 (8) ◽

Author(s):

Subhash Chander ◽

Rajan Kumar Pandey ◽

Ashok Penta ◽

Bhanwar Singh Choudhary ◽

Manish Sharma ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Reverse Transcriptase ◽

Dynamics Simulation ◽

Dual Inhibitor ◽

Simulation Based ◽

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Molecular Dynamics Simulation Reveal the Mechanism of Resistance of Mutant Actins to Latrunculin A – Insight into Specific Modifications to Design Novel Drugs to Overcome Resistance

Current Computer - Aided Drug Design ◽

10.2174/157340991202160713193245 ◽

2016 ◽

Vol 12 (2) ◽

pp. 107-118

Author(s):

Roopa Lalitha ◽

Pravin R. ◽

M. Mohammed

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Mechanism Of Resistance ◽

Novel Drugs ◽

Latrunculin A ◽

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Exploring the effect of inhibitor AKB‐9778 on VE‐PTP by molecular docking and molecular dynamics simulation

Journal of Cellular Biochemistry ◽

10.1002/jcb.28963 ◽

2019 ◽

Vol 120 (10) ◽

pp. 17015-17029 ◽

Author(s):

Wen‐Shan Liu ◽

Rui‐Rui Wang ◽

Ying‐Zhan Sun ◽

Wei‐Ya Li ◽

Hong‐Lian Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation

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