Screening of Azadirachta indica phytoconstituents as GSK-3β inhibitor and its implication in neuroblastoma: molecular docking, molecular dynamics, MM-PBSA binding energy, and in-vitro study

2021 ◽  
pp. 1-14
Author(s):  
Shivani Chandel ◽  
Rajveer Singh ◽  
Anupam Gautam ◽  
Velayutham Ravichandiran
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Binding Energy ◽  
Azadirachta Indica ◽  
In Vitro Study ◽  
Vitro Study ◽  
Gsk 3Β

scholarly journals Physicochemical Characteristics of Arginine Enriched NaF Varnish: An In Vitro Study

Polymers ◽  
2020 ◽  
Vol 12 (12) ◽  
pp. 2998
Author(s):  
Mohammed Nadeem Bijle ◽  
Manikandan Ekambaram ◽  
Edward Lo ◽  
Cynthia Yiu
Keyword(s):  
Molecular Dynamics ◽  
Physical Properties ◽  
Artificial Saliva ◽  
Chemical Properties ◽  
In Vitro Study ◽  
Physicochemical Characteristics ◽  
Vitro Study ◽  
Physical And Chemical ◽  
Stable Matrix

The in vitro study objectives were to investigate the effect of arginine (Arg) incorporation in a 5% sodium fluoride (NaF) varnish on its physical and chemical properties including F/Arg release. Six experimental formulations were prepared with L-arginine (L-Arg) and L-arginine monohydrochloride at 2%, 4%, and 8% w/v in a 5% NaF varnish, which served as a control. The varnishes were subjected to assessments for adhesion, viscosity, and NaF extraction. Molecular dynamics were simulated to identify post-dynamics total energy for NaF=Arg/Arg>NaF/Arg<NaF concentrations. The Arg/F varnish release profiles were determined in polyacrylic lactate buffer (pH-4.5; 7 days) and artificial saliva (pH-7; 1 h, 24 h, and 12 weeks). Incorporation of L-Arg in NaF varnish significantly influences physical properties ameliorating retention (p < 0.001). L-Arg in NaF varnish institutes the Arg-F complex. Molecular dynamics suggests that NaF>Arg concentration denotes the stabilized environment compared to NaF<Arg (p < 0.001). The 2% Arg-NaF exhibits periodic perennial Arg/F release and shows significantly higher integrated mean F release than NaF (p < 0.001). Incorporating 2% L-arginine in 5% NaF varnish improves its physical properties and renders a stable matrix with enduring higher F/Arg release than control.

scholarly journals Multiple 3D-QSAR modeling, e-pharmacophore, molecular docking, and in vitro study to explore novel AChE inhibitors

RSC Advances ◽  
2018 ◽  
Vol 8 (69) ◽  
pp. 39477-39495 ◽  
Author(s):  
Srabanti Jana ◽  
Ankit Ganeshpurkar ◽  
Sushil Kumar Singh
Keyword(s):  
Molecular Docking ◽  
In Vitro Study ◽  
3D Qsar ◽  
Vitro Study ◽  
Qsar Modeling ◽  
Ache Inhibitors ◽  
Site Selective

Ligand-based and energy-optimized structure-based approaches were helpful to obtain excellent candidates as non-toxic, PAS site selective, non-competitive AChE inhibitors.

Modulation of GSK - 3β/β - catenin cascade by commensal bifidobateria plays an important role for the inhibition of metaflammation-related biomarkers in response to LPS or non-physiological concentrations of fructose: An in vitro study

2019 ◽  
Vol 8 ◽  
pp. 100145 ◽  
Author(s):  
Darab Ghadimi ◽  
Annegret Nielsen ◽  
Mohamed Farghaly Yoness Hassan ◽  
Regina Fölster-Holst ◽  
Michael de Vrese ◽  
...  
Keyword(s):  
In Vitro Study ◽  
Vitro Study ◽  
Gsk 3Β
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