Review
Hematology
Hannah Fassel, Catherine McGuinn
Summary: Haemophilia is an inherited bleeding disorder caused by deficiency of coagulation factor VIII or IX. Traditional treatments involve replacing the missing factors, but face challenges due to short half-life and inhibitor development. Recent advances, such as factor concentrate half-life extension and gene therapy, offer new hope for improved quality of life and potential cure for haemophilia.
BRITISH JOURNAL OF HAEMATOLOGY
(2021)
Article
Chemistry, Applied
Shengnan Wang, Hekai Zhao, Danni Qu, Lina Yang, Lijie Zhu, Hong Song, He Liu
Summary: Hydrogen bonding and electrostatic interactions play crucial roles in the microstructure of soy hull polysaccharide and the stability of corresponding emulsions. The addition of urea and NaCl can disrupt these interactions, affecting the polysaccharide chain length and branching, as well as altering the adsorption kinetics at the oil/water interface. Furthermore, the emulsions with NaCl and urea showed changes in relaxation time and line width in 1H NMR analysis, indicating decreased interaction with oil molecules and potential impact on coalescence and flocculation.
FOOD HYDROCOLLOIDS
(2022)
Article
Hematology
Connie H. Miller, J. Michael Soucie, Vanessa R. Byams, Amanda B. Payne, Robert F. Sidonio, Tyler W. Buckner, Christopher J. Bean
Summary: Characterization of females with haemophilia receiving care at HTCs in the United States showed differences from males in severity, age, and infection history.
Article
Chemistry, Physical
Xiaoyang Liu, C. Turner
Summary: This study uses quantum chemical calculations to delineate different fundamental interactions in water-solvent systems, with a particular focus on the role of electrostatic potential characteristics. This has important implications for improving solvent design to enhance solvent extraction desalination technology.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Review
Hematology
Connie H. Miller, Christopher J. Bean
Summary: In cases of hemophilia, women and girls may have genetic causes leading to the condition, with 16% of mild hemophilia A patients being female.
Article
Chemistry, Multidisciplinary
Mambatta Haritha, Cherumuttathu H. Suresh
Summary: The OC-NH unit is a common structural motif in drug rings, serving as both a proton donor through the NH bond and a proton acceptor through the CO bond. Using the DFT method M06L/6-311++G(d,p), we predicted the hydrogen bond (HB) strength (E-int) between the OC-NH motif and H2O in 37 commonly observed drug rings. The HB strength was explained in terms of molecular electrostatic potential (MESP) topology parameters ?V-n(NH) and Delta V-n(CO), which describe the relative electron deficient/rich nature of -NH and -CO, respectively. The study confirmed that even small variations in a molecule's electronic features can be quantified using MESP parameters and provide a priori prediction of HB strength. The MESP topology analysis is recommended for understanding the tunability of HB strength in drug motifs.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Romy M. W. de Laat-Kremers, Marisa Ninivaggi, Iris van Moort, Moniek de Maat, Bas de Laat
Summary: Factor (F) VIII deficiency in haemophilia A patients leads to reduced thrombin generation and a severe imbalance between procoagulant and anticoagulant processes, increasing the risk of bleeding. Targeting the anticoagulant pathway, such as with thrombin inhibitor antithrombin (AT), could restore the haemostatic balance, but individual variations in response to AT reduction suggest a need for personalized treatment. In silico simulations showed that lowering AT levels dose-dependently restored thrombin generation, indicating the potential future use of modeling thrombin dynamics in managing patients undergoing AT targeting therapy.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Multidisciplinary
Juan Li, Jing Wang, Zhenzhen Wu, Shanshan Tao, Donglin Jiang
Summary: The research presents a strategy for designing porous polybenzimidazole frameworks to address issues related to phosphoric acid proton carrier leakage and slow proton transport. The materials exhibit ultrafast and stable proton conduction, suitable for low proton carrier content and activation energy.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Engineering, Environmental
Jianxiong Chen, Fuhao Ren, Ningning Yin, Jie Mao
Summary: This study presents an economically efficient and easily implementable surface modification approach to enhance the high-temperature electrical insulation and energy storage performance of polymer dielectrics. The self-assembly of high-insulation-performance boron nitride nanosheets (BNNS) on the film surface through electrostatic interactions effectively impedes charge injection from electrodes while promoting charge dissipation and heat transfer.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Hematology
John Puetz, Dunlei Cheng
Summary: The study analyzed 922 haemophilia carriers in the ATHNdataset and found that 74% of carriers reported a normal bleeding score. Logistic regression identified age, factor activity level, ethnicity, and region of residence as risk factors for an abnormal score.
Article
Biochemistry & Molecular Biology
Jun Wang, Zongyong Zhang, Yilong Ai, Fang Liu, Min-Min Chen, Dahai Liu
Summary: Lactobionic acid decorated thymine-chitosan nanoparticles showed efficient delivery of MTX, leading to higher cytotoxicity in hepatoma carcinoma cells and enhanced growth inhibition in three-dimensional multicellular tumor spheroids. These nanocarriers have promising potential for MTX delivery.
CARBOHYDRATE RESEARCH
(2021)
Article
Engineering, Environmental
Gen Liu, Zhi Liu, Siwen Li, Chunyan Shi, Tongyu Xu, Mingxin Huo, Yingzi Lin
Summary: A new aluminum-copper bimetallic organic gel was synthesized for the removal of ciprofloxacin and methylene blue from water. The gel exhibited a hierarchical porous structure, large specific surface area, and strong thermal stability, which contributed to its efficient adsorption properties. Immobilizing the gel in a sodium alginate matrix further enhanced its adsorption capacity and reuse rate.
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
(2023)
Article
Chemistry, Inorganic & Nuclear
Nourdine Boukabcha, Amani Direm, Mokhtaria Drissi, Youcef Megrouss, Nawel Khelloul, Necmi Dege, Murat Tuna, Abdelkader Chouaih
Summary: The organic crystal o-Nitroacetanilide (o-NAA) was synthesized and characterized using various spectroscopic techniques and quantum chemical computations, showing potential for nonlinear optical applications. The hydrogen bonding and intermolecular interactions were investigated, revealing the main features of its crystal structure.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Article
Pharmacology & Pharmacy
Sjoerd F. Koopman, Tine M. H. J. Goedhart, Laura H. Bukkems, Trevor M. Mulders, Frank W. G. Leebeek, Karin Fijnvandraat, Michiel Coppens, Mary Mathias, Peter W. Collins, R. Campbell Tait, Catherine N. Bagot, Nicola Curry, Jeanette Payne, Pratima Chowdary, Marjon H. Cnossen, Ron A. A. Mathot
Summary: This study evaluated the predictive performance of a population pharmacokinetic (PK) model for a recombinant factor IX Fc fusion protein (rFIX-Fc) and developed a new model using real-world data. The published model significantly underpredicted FIX activity levels, while the new model better described rFIX-Fc PK, especially for children aged <12 years.
BRITISH JOURNAL OF CLINICAL PHARMACOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Julian C. G. Kuerschner, Linda Bruess, Line Naesborg
Summary: Micellar photocatalysis enables a [2+2] photocycloaddition in water under aerobic conditions by overcoming oxygen quenching through triplet-energy transfer. The use of self-assembling sodium dodecyl sulfate (SDS) micelles improves the oxygen tolerance of oxygen-sensitive reactions and activates alpha,beta-unsaturated carbonyl compounds for energy transfer. Preliminary studies demonstrate the reaction between these compounds and activated alkenes in an SDS, water, and [Ru(bpy)(3)](PF6)(2) mixture.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Shilpa Gupta, Parbati Biswas
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Chemistry, Physical
Leena Aggarwal, Parbati Biswas
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Biochemistry & Molecular Biology
Subhajit Giri, Arunibha Ghosh, Shubhrajit Roy, Charulata Savant Sankhla, Shyamal Kumar Das, Kunal Ray, Jharna Ray
Summary: Genetic mutations in common variants of dystonia-related genes were found to be associated with the risk of isolated dystonia. TOR1A common variants were suggested to have a significant role in the pathogenesis of isolated dystonia in the Indian population, while GCH1 gene SNPs may have a limited role. This study further contributed to the understanding of the genetic basis of isolated dystonia.
JOURNAL OF MOLECULAR NEUROSCIENCE
(2021)
Article
Chemistry, Medicinal
Leena Aggarwal, Parbati Biswas
Summary: The hydration thermodynamics of Aβ and its FAD mutants were investigated using MD simulations and 3D-RISM theory, revealing that mutations affect hydration free energy through electrostatic and nonelectrostatic contributions, resulting in different aggregation propensities and early onset Alzheimer's disease risk.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Physical
Shilpa Gupta, Parbati Biswas
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Medicinal
Leena Aggarwal, Parbati Biswas
Summary: This study investigates the hydration thermodynamics of different mutants of alpha-synuclein related to familial Parkinson's disease using a computational approach. The results show that the hydration free energy and interaction volume play a crucial role in determining the aggregation kinetics of alpha-synuclein upon mutation.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Physical
Shivangi Sharma, Vishal Singh, Parbati Biswas
Summary: The effect of ligand binding on the conformational transitions of the add A-riboswitch in cellular environments is theoretically investigated. It was found that the transition path time for the riboswitch aptamer is longer when the ligand is bound compared to when it is unbound. Additionally, the transition path time decreases with an increase in the barrier height, which may seem counterintuitive.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Mechanics
Manisha Handa, Parbati Biswas
Summary: This study theoretically investigates the intramolecular relaxation dynamics of unconcatenated ring polymers in dilute solutions, finding that excluded volume interactions can decrease relaxation rates and expand the width of the relaxation spectrum.
JOURNAL OF RHEOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Vishal Singh, Parbati Biswas
Summary: The dynamics of conformational transitions of the disordered protein, amyloid-beta, were studied through simulations, revealing a two-state transition in the energy landscape. The variation of the transmission coefficient also indicated the breakdown of Kramers and Grote-Hynes theories and the emergence of dynamic disorder. These findings provide insight into the unfold-misfold transition dynamics of amyloid-beta.
Article
Mechanics
Manisha Handa, Parbati Biswas
Summary: The study investigated the influence of distance dependent excluded volume interactions (EVIs) on the conformational properties of ring polymers, showing that EVIs lead to a transition in conformation, with smaller rings being more compact and larger rings expanding. The mean square radius of gyration and fractal dimension of the rings are affected by EVI, with this effect being more pronounced for larger rings.
JOURNAL OF RHEOLOGY
(2021)
Article
Polymer Science
Manisha Handa, Parbati Biswas
Summary: This study investigates the relaxation dynamics of ring polymers in dilute solutions with both repulsive excluded volume interactions and attractive interactions using Rouse-Zimm theory. The results show that the overall motion dominates the relaxation of ring polymers with repulsive interactions, while the opposite is true for ring polymers with attractive interactions. The spin-lattice relaxation rate exhibits a characteristic maximum at different frequencies.
Article
Chemistry, Multidisciplinary
Priya Dey, Parbati Biswas
Summary: The hydration thermodynamics of various protein structures, including globular protein, intrinsically disordered protein regions, and fully disordered protein, was studied using molecular dynamics simulations and 3D-RISM theory. The hydration free energy was found to decrease with an increase in percentage disorder, indicating favorable interactions between disordered proteins and solvent. The contribution of electrostatic interactions and percentage disorder to the aggregation propensity of proteins was confirmed. Residue-wise decomposition analysis showed that disordered regions play a bigger role in hydration free energy. The dominant contribution of electrostatic interactions was observed, with negatively charged residues contributing more to proteins with negative net charge and positively charged residues contributing more to proteins with positive net charge.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Sumit Kumar, Parbati Biswas
Summary: Ring polymers differ significantly from linear polymers in terms of their properties such as intrinsic viscosity, complex viscosity, and dielectric relaxation. Excluded volume interactions and hydrodynamic interactions play important roles in ring polymers. In addition, the size of the ring and the interactions between rings also have an impact on the properties of ring polymers.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Shivangi Sharma, Vishal Singh, Parbati Biswas
Summary: In this study, the conformational transitions of the adenosine deaminase Ariboswitch aptamer were investigated using steered molecular dynamics (SMD) simulations and the generalized Langevin equation. The results showed that the unfold-fold transitions are faster and more probable than the fold-unfold transitions, and the transition path time is insensitive to the exact mechanism of the transition events. The complexity of the cellular environment increases the mean first passage time.
ACS PHYSICAL CHEMISTRY AU
(2022)
Article
Chemistry, Physical
Shilpa Gupta, Parbati Biswas