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

Gowhar Ali

doi:10.5897/ajpp12.893

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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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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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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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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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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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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Molecular Docking and Dynamics Simulation Study on the Influence of Zn2+ on the Binding Modes of Aggrecanase with its Inhibitors

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207317666141113155141 ◽

2015 ◽

Vol 17 (10) ◽

pp. 891-903 ◽

Cited By ~ 1

Author(s):

Panneer Suganya ◽

Sukesh kalva ◽

Lilly Saleena

Keyword(s):

Molecular Docking ◽

Simulation Study ◽

Dynamics Simulation ◽

Binding Modes ◽

Molecular Docking And Dynamics

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Binding interaction of glyphosate with glyphosate oxidoreductase and C–P lyase: Molecular docking and molecular dynamics simulation studies

Journal of Hazardous Materials ◽

10.1016/j.jhazmat.2020.124927 ◽

2020 ◽

pp. 124927 ◽

Cited By ~ 1

Author(s):

Pankaj Bhatt ◽

Tushar Joshi ◽

Kalpana Bhatt ◽

Wenping Zhang ◽

Yaohua Huang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Studies ◽

Binding Interaction

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Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1674695 ◽

2019 ◽

Vol 38 (14) ◽

pp. 4325-4335 ◽

Cited By ~ 6

Author(s):

Sathishkumar Chinnasamy ◽

Gurudeeban Selvaraj ◽

Aman Chandra Kaushik ◽

Satyavani Kaliamurthi ◽

Selvaraj Chandrabose ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Mass Action ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Mass Action Kinetics

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