scholarly journals 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 ◽  
2016 ◽  
Vol 21 (5) ◽  
pp. 591 ◽  
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

In silico design of novel benzohydroxamate-based compounds as inhibitors of histone deacetylase 6 based on 3D-QSAR, molecular docking, and molecular dynamics simulations

2020 ◽  
Vol 44 (48) ◽  
pp. 21201-21210
Author(s):  
Han Chu ◽  
Qing-xiu He ◽  
Juan Wang ◽  
Yong Hu ◽  
Yuan-qiang Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
Histone Deacetylase ◽  
In Silico ◽  
3D Qsar ◽  
Histone Deacetylase 6 ◽  
In Silico Design ◽  
Dynamics Simulations

In silico design of benzohydroxamate-based selective HDAC6 inhibitors.

scholarly journals In silico chemical profiling and identification of neuromodulators from Curcuma amada targeting Acetylcholinesterase

2020 ◽  
Author(s):  
Md. Chayan Ali ◽  
Yeasmin Akter Munni ◽  
Raju Das ◽  
Marium sultana ◽  
Nasrin Akter ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
In Silico ◽  
Network Pharmacology ◽  
Chemical Profiling ◽  
Ache Inhibitors ◽  
Curcuma Amada ◽  
In Silico Admet ◽  
Dynamics Simulations

AbstractCurcuma amada or Mango ginger, a member of the Zingiberaceae family, has been revealed as a beneficiary medicinal plant having diverse pharmacological activities against a wide range of diseases. Due to having neuromodulation properties of this plant, the present study characterized the secondary metabolites of Curcuma amada for their drug-likeness properties, identified potent hits by targeting Acetylcholinesterase (AChE) and revealed neuromodulatory potentiality by network pharmacology approaches. Here in silico ADMET analysis was performed for chemical profiling, and molecular docking and molecular dynamics simulations were used to hit selection and binding characterizations. Accordingly, ADMET prediction showed that around 87.59% of compounds processed drug-likeness activity, where four compounds have been screened out by molecular docking. Guided from induced-fit docking, molecular dynamics simulations revealed phytosterol and curcumin derivatives as the most favorable AChE inhibitors with the highest binding energy, as resulted from MM-PBSA analysis. Furthermore, all of the four hits were appeared to modulate several signaling molecules and intrinsic cellular pathways in network pharmacology analysis, which are associated with neuronal growth survival, inflammation, and immune response, supporting their capacity to revert the condition of neuro-pathobiology. Together, the present in silico based characterization and system pharmacology based findings demonstrate Curcuma amada, as a great source of neuromodulating compounds, which brings about new development for complementary and alternative medicine for the prevention and treatment of neurodegenerative disorders.

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