scholarly journals Applying Computational Predictions of Biorelevant Solubility Ratio Upon Self-Emulsifying Lipid-Based Formulations Dispersion to Predict Dose Number

2021 ◽  
Vol 110 (1) ◽  
pp. 164-175
Author(s):  
Harriet Bennett-Lenane ◽  
Niklas J. Koehl ◽  
Patrick J. O'Dwyer ◽  
Karl J. Box ◽  
Joseph P. O'Shea ◽  
...  
2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Kanagasabai Balamurugan ◽  
Linda Koehler ◽  
Jan-Niklas Dürig ◽  
Ute Hempel ◽  
Jörg Rademann ◽  
...  

Abstract Angiogenesis is an important physiological process playing a crucial role in wound healing and cancer progression. Vascular endothelial growth factor (VEGF) and platelet derived growth factor (PDGF) are key players in angiogenesis. Based on previous findings regarding the modulation of VEGF activity by glycosaminoglycans (GAG), here we explore the interaction of hyaluronan (HA)-based GAG with PDGF and its receptor PDGFR-β by applying molecular modeling and dynamics simulations in combination with surface plasmon resonance (SPR). Computational analysis on the interaction of oligo-hyaluronan derivatives with different sulfation pattern and functionalization shows that these GAG interact with PDGF in relevant regions for receptor recognition, and that high sulfation as well as modification with the TAMRA group convey stronger binding. On the other hand, the studied oligo-hyaluronan derivatives are predicted to scarcely recognize PDGFR-β. SPR results are in line with the computational predictions regarding the binding pattern of HA tetrasaccharide (HA4) derivatives to PDGF and PDGFR-β. Furthermore, our experimental results also show that the complexation of PDGF to PDGFR-β can be modulated by HA4 derivatives. The results found open the path for considering HA4 derivatives as potential candidates to be exploited for modulation of the PDGF/PDGFR-β signaling system in angiogenesis and related disease conditions.


Author(s):  
Zhonghua Li ◽  
Ruiling Ouyang ◽  
Peng Shi ◽  
Shichao Du ◽  
Junbo Gong ◽  
...  

Author(s):  
Brian Gentry ◽  
Tae Hoon Choi ◽  
William S. Belfield ◽  
John A. Keith

Rational design of molecular chelating agents requires a detailed understanding of physicochemical ligand-metal interactions in solvent phase. Computational quantum chemistry methods should be able to provide this, but computational reports...


2020 ◽  
Vol 139 ◽  
pp. 103527 ◽  
Author(s):  
Aydin Shishegaran ◽  
Mohammad Reza Khalili ◽  
Behnam Karami ◽  
Timon Rabczuk ◽  
Arshia Shishegaran

Author(s):  
Jeffrey Gibson ◽  
Karen Thole ◽  
Jesse Christophel ◽  
Curtis Memory

Rim seals in the turbine section of gas turbine engines aim to reduce the amount of purge air required to prevent the ingress of hot mainstream gas into the under-platform space. A stationary, linear cascade was designed, built, and benchmarked to study the effect of the interaction between the pressure fields from an upstream vane row and downstream blade row on hot gas ingress for engine-realistic rim seal geometries. The pressure field of the downstream blade row was modeled using a bluff body designed to produce the pressure distortion of a moving blade. Sealing effectiveness data for the baseline seal indicated that there was little to no ingress with a purge rate greater than 1% of the main gas path flow. Adiabatic endwall effectiveness data downstream in the trench between the vane and blade showed a high degree of mixing. Extending the seal feature associated with the vane endwall indicated better sealing than the baseline design. Steady computational predictions were found to overpredict the sealing effectiveness due to underpredicted mixing in the trench.


2021 ◽  
Vol 9 (12) ◽  
Author(s):  
Angela Pegram ◽  
Tara Bush

Introduction: Human Papillomavirus (HPV) is the underlying etiology of numerous cancers and genital warts in both males and females. Vaccines were developed against HPV to prevent transmission and arrest development of cancers caused by the virus. Gardasil 9â is the newest vaccine, covering 9 serotypes of HPV and is recommended by the CDC for both males and females over 9 years of age in a series of vaccinations. Myopericarditis (including myocarditis and pericarditis) is not reported as an adverse reaction in the Gardasil 9â package insert. Case Report A healthy 18-year-old male with no significant past medical or social history received dose number 3 of HPV vaccine at his physician’s office. Within 24 hours, he developed chills and a fever (normal HPV reactions) and then recovered without sequelae within 48 hours. Three days later, he developed crushing chest pain, with arm tingling and jaw pain. He was triaged directly to the emergency room where he had troponins of greater than 11000 and T wave inversions on his EKG. Other diagnostic tests and labs showed normal heart anatomy and no early coronary artery disease. He was diagnosed with myopericarditis by cardiology. He was treated and recovered fully within 3 months. Discussion Using the WHO tool for adverse vaccine reactions, this case has a consistent causal relationship with vaccination. This is the eleventh case of myopericarditis reported to the Vaccine Adverse Effects Reporting system for the HPV vaccine. Conclusion Although rare, myopericarditis should be considered as a possible adverse effect from the human papillomavirus vaccine.


2017 ◽  
Vol 13 (8) ◽  
pp. 1495-1503 ◽  
Author(s):  
E. Srinivasan ◽  
R. Rajasekaran

Molecular dynamics simulations along with the computational predictions used to assess the protein structural characterization as well as the conformational preferences of the monomeric native and mutant SOD1.


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