How mechanical forces and biochemical cues are coupled remains a miracle for many biological processes. Integrins, well-known adhesion receptors, sense changes in mechanical forces and reduction-oxidation reactions (redox) in their environment to mediate their adhesive function. The coupling of mechanical and redox function is a new area of investigation. Disturbance of normal mechanical forces and the redox balance occurs in thromboinflammatory conditions; atherosclerotic plaques create changes to the mechanical forces in the circulation. Diabetes induces redox changes in the circulation by the production of reactive oxygen species and vascular inflammation. Integrins sense changes in the blood flow shear stress at the level of focal adhesions and respond to flow and traction forces by increased signaling. Talin, the integrin-actin linker, is a traction force sensor and adaptor. Oxidation and reduction of integrin disulfide bonds regulate their adhesion. A conserved disulfide bond in integrin αlpha IIb beta 3 (αIIbβ3) is directly reduced by the thiol oxidoreductase endoplasmic reticulum protein 5 (ERp5) under shear stress. The coordination of mechano-redox events between the extracellular and intracellular compartments is an active area of investigation. Another fundamental issue is to determine the spatiotemporal arrangement of key regulators of integrins' mechanical and redox interactions. How thromboinflammatory conditions lead to mechanoredox uncoupling is relatively unexplored. Integrated approaches, involving disulfide bond biochemistry, microfluidic assays, and dynamic force spectroscopy, will aid in showing that cell adhesion constitutes a crossroad of mechano- and redox biology, within the same molecule, the integrin. 37, 1072-1093.
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http://dx.doi.org/10.1089/ars.2021.0265 | DOI Listing |
J Chem Inf Model
January 2025
Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Gilead Sciences & IOCB Research Centre, Flemingovo nám. 2, 166 10 Prague, Czech Republic.
The use of quantum mechanical potentials in protein-ligand affinity prediction is becoming increasingly feasible with growing computational power. To move forward, validation of such potentials on real-world challenges is necessary. To this end, we have collated an extensive set of over a thousand galectin inhibitors with known affinities and docked them into galectin-3.
View Article and Find Full Text PDFSci Rep
January 2025
School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing, 102488, China.
The main advantages of microneedles are precise drug delivery through human skin, minimal tissue damage and painlessness. We conducted structural analysis and skin puncture studies of hollow microneedles using ANSYS for three materials: Hafnium Dioxide (HfO), Polyglycolic acid (PGA) and Polylactic acid (PLA). Firstly, we selected three lengths, three tip diameters and three base diameters to conduct a L(3) orthogonal experiment.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Exscientia, Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K.
The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are several times more computationally demanding than MM simulations, so there is a trade-off between speed and accuracy. One possible compromise are hybrid machine learning/molecular mechanics (ML/MM) approaches with mechanical embedding that treat the intramolecular interactions of the ligand at the ML level and the protein-ligand interactions at the MM level.
View Article and Find Full Text PDFIntroduction: For total hip arthroplasty (THA) to be successful, surgeons need to make several decisions ranging from implant choice to impaction force. It is unclear, however, whether and how bone quality affects surgeon's decision-making and how surgeons evaluate bone quality.
Objectives: This inductive/deductive qualitative hybrid study aims to explore the impact of bone quality on the decision-making of surgeons performing elective primary THA.
J Food Drug Anal
December 2024
Department of Production Engineering, National Institute of Technology Tiruchirappalli, 620015, India.
Nowadays, food preservation, quality maintenance, and safety are major emerging concerns in the food industry. Methods for removing pathogens from the outside surfaces of food products would be an effective way to prevent bacterial contamination. Nanotopographies found on natural surfaces have been shown to mechanically damage the membranes of foodborne bacteria.
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