Screening Malaria-box compounds to identify potential inhibitors against SARS-CoV-2 Mpro, using molecular docking and dynamics simulation studies

European Journal of Pharmacology ◽

10.1016/j.ejphar.2020.173664 ◽

2021 ◽

Vol 890 ◽

pp. 173664

Author(s):

Shahzaib Ahamad ◽

Hema Kanipakam ◽

Shweta Birla ◽

Md Shaukat Ali ◽

Dinesh Gupta

Keyword(s):

Molecular Docking ◽

Dynamics Simulation ◽

Simulation Studies ◽

Potential Inhibitors ◽

Molecular Docking And Dynamics ◽

Malaria Box

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Synthesis, Molecular Docking and Dynamics Simulation Studies of New 7-oxycoumarin Derivatives as Potential Antioxidant Agents

Mini-Reviews in Medicinal Chemistry ◽

10.2174/1389557518666180423145246 ◽

2018 ◽

Vol 18 (18) ◽

pp. 1572-1587

Author(s):

Nehad A. Abdel Latif ◽

Rasha Z. Batran ◽

Salwa F. Mohamed ◽

Mohammed A. Khedr ◽

Mohamed I. Kobeasy ◽

...

Keyword(s):

Molecular Docking ◽

Dynamics Simulation ◽

Simulation Studies ◽

Antioxidant Agents ◽

Molecular Docking And Dynamics

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In silico identification of potential inhibitors against main protease of SARS-CoV-2 6LU7 from Andrographis panniculata via molecular docking, binding energy calculations and molecular dynamics simulation studies

Saudi Journal of Biological Sciences ◽

10.1016/j.sjbs.2021.10.060 ◽

2021 ◽

Author(s):

Mayakrishnan Vijayakumar ◽

Balakarthikeyan Janani ◽

Priya Kannappan ◽

Senthil Renganathan ◽

Sameer Al-Ghamdi ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Binding Energy ◽

Dynamics Simulation ◽

Simulation Studies ◽

Main Protease ◽

In Silico Identification ◽

Potential Inhibitors ◽

Binding Energy Calculations

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Carboxylic acid derivatives display potential selectivity for human histone deacetylase 6: Structure-based virtual screening, molecular docking and dynamics simulation studies

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2018.05.004 ◽

2018 ◽

Vol 75 ◽

pp. 131-142 ◽

Cited By ~ 11

Author(s):

Abdullahi Ibrahim Uba ◽

Kemal Yelekçi

Keyword(s):

Molecular Docking ◽

Carboxylic Acid ◽

Virtual Screening ◽

Histone Deacetylase ◽

Dynamics Simulation ◽

Simulation Studies ◽

Histone Deacetylase 6 ◽

Molecular Docking And Dynamics

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Pharmacological evaluation, molecular docking and dynamics simulation studies of salicyl alcohol nitrogen containing derivatives

African Journal of Pharmacy and Pharmacology ◽

10.5897/ajpp12.893 ◽

2013 ◽

Vol 7 (11) ◽

pp. 585-596 ◽

Cited By ~ 3

Author(s):

Gowhar Ali

Keyword(s):

Molecular Docking ◽

Dynamics Simulation ◽

Simulation Studies ◽

Pharmacological Evaluation ◽

Molecular Docking And Dynamics

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Exploration of potential inhibitors for tuberculosis via structure‐based drug design, molecular docking, and molecular dynamics simulation studies

Journal of Computational Chemistry ◽

10.1002/jcc.26712 ◽

2021 ◽

Author(s):

Sreerama Rajasekhar ◽

Ramanathan Karuppasamy ◽

Kaushik Chanda

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Drug Design ◽

Dynamics Simulation ◽

Simulation Studies ◽

Structure Based Drug Design ◽

Potential Inhibitors

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Identification of doxorubicin as a potential therapeutic against SARS-CoV-2 (COVID-19) protease: a molecular docking and dynamics simulation studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1905551 ◽

2021 ◽

pp. 1-15

Author(s):

Qazi Mohammad Sajid Jamal ◽

Ali H. Alharbi ◽

Varish Ahmad

Keyword(s):

Molecular Docking ◽

Dynamics Simulation ◽

Simulation Studies ◽

Molecular Docking And Dynamics

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Identification of plant-based hexokinase 2 inhibitors: combined molecular docking and dynamics simulation studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1942217 ◽

2021 ◽

pp. 1-13

Author(s):

Asifa Khan ◽

Taj Mohammad ◽

Anas Shamsi ◽

Afzal Hussain ◽

Mohamed F. Alajmi ◽

...

Keyword(s):

Molecular Docking ◽

Dynamics Simulation ◽

Simulation Studies ◽

Hexokinase 2 ◽

Molecular Docking And Dynamics

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In silico prediction of potential inhibitors for the main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing

Journal of Infection and Public Health ◽

10.1016/j.jiph.2020.06.016 ◽

2020 ◽

Vol 13 (9) ◽

pp. 1210-1223 ◽

Cited By ~ 32

Author(s):

Yogesh Kumar ◽

Harvijay Singh ◽

Chirag N. Patel

Keyword(s):

Molecular Docking ◽

In Silico ◽

Drug Repurposing ◽

Dynamics Simulation ◽

In Silico Prediction ◽

Main Protease ◽

Simulation Based ◽

Potential Inhibitors ◽

Molecular Docking And Dynamics

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Synthesis, crystal structure, in-silico ADMET, molecular docking and dynamics simulation studies of thiophene-chalcone analogues

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131365 ◽

2021 ◽

pp. 131365

Author(s):

S. Nanjundaswamy ◽

Gurumallappa ◽

Hema M.K ◽

C.S. Karthik ◽

R.Jothi Ramalingam ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

In Silico ◽

Dynamics Simulation ◽

Simulation Studies ◽

In Silico Admet ◽

Molecular Docking And Dynamics

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Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies

Journal of Molecular Modeling ◽

10.1007/s00894-021-04800-6 ◽

2021 ◽

Vol 27 (6) ◽

Author(s):

Y. Sheena Mary ◽

Y. Shyma Mary ◽

K. S. Resmi ◽

S. Sarala ◽

Rohitash Yadav ◽

...

Keyword(s):

Molecular Docking ◽

Dynamics Simulation ◽

Simulation Studies ◽

Molecular Docking And Dynamics

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