In Silico Screening of Mutational Effects on Transmembrane Helix Dimerization:  Insights from Rigid-Body Docking and Molecular Dynamics Simulations

2007 ◽  
Vol 111 (30) ◽  
pp. 9114-9124 ◽  
Author(s):  
Daniele Dell'Orco ◽  
Pier Giuseppe De Benedetti ◽  
Francesca Fanelli
Keyword(s):  
Molecular Dynamics ◽  
Rigid Body ◽  
Molecular Dynamics Simulations ◽  
In Silico ◽  
Transmembrane Helix ◽  
In Silico Screening ◽  
Rigid Body Docking ◽  
Dynamics Simulations

scholarly journals In silico screening of chiral compounds in amino acid-based molecular micelle systems using molecular dynamics simulations

2020 ◽  
Author(s):  
Yayin Fang ◽  
Mauro Garcia ◽  
Fereshteh Billiot ◽  
Eugene Billiot ◽  
Kevin Morris
Keyword(s):  
Molecular Dynamics ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
In Silico ◽  
In Silico Screening ◽  
Chiral Compounds ◽  
Dynamics Simulations

scholarly journals In silico screening and molecular dynamics simulations toward new human papillomavirus 16 type inhibitors

2022 ◽  
Vol 17 (2) ◽  
pp. 188
Author(s):  
Nima Razzaghi-Asl ◽  
Sahar Mirzayi ◽  
Karim Mahnam ◽  
Vahed Adhami ◽  
Saghi Sepehri
Keyword(s):  
Molecular Dynamics ◽  
Human Papillomavirus ◽  
Molecular Dynamics Simulations ◽  
In Silico ◽  
In Silico Screening ◽  
Human Papillomavirus 16 ◽  
Dynamics Simulations

in silico screening and molecular dynamics simulations study to identify novel potent inhibitors against Mycobacterium tuberculosis DnaG primase

Acta Tropica ◽  
2019 ◽  
Vol 199 ◽  
pp. 105154 ◽  
Author(s):  
Supriya Hakeem ◽  
Inderpal Singh ◽  
Preeti Sharma ◽  
V. Verma ◽  
Ratna Chandra
Keyword(s):  
Molecular Dynamics ◽  
Mycobacterium Tuberculosis ◽  
Molecular Dynamics Simulations ◽  
In Silico ◽  
In Silico Screening ◽  
Dynamics Simulations

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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