RESUMO
CONTEXT: Electronic durable behavior on the material surface was accompanied by a class of antipsychotic drugs (APD) to describe the surface modification in the designed adsorption model. Hierarchically Zn-MOF system was utilized for estimating its capacity for drug molecule removal. Geometrically optimized strategy on the studied systems was performed using DFT/GGA/PBE. FMOs analysis was depicted based on the same level of calculations, and molecular electrostatic potential surface (MEP) was generated for unadsorbed and adsorbed systems to illustrate the variation in the surface-active sites. By interpreting the electronic density of states (DOS), the atomic orbital can be identified as a major or minor electronic distribution by PDOS graph. Adsorption locating behavior was considered to detect the significant surface interaction mode between APD and Zn-MOF surface based on lower adsorption energy. The stability of the adsorbed model was best described through dynamic simulation analysis with time through elevated temperatures. The non-covalent interactions were described using RDG/NCI analysis to show the major favorable surface interaction predicting the highly stable adsorption system. METHODS: The most accurate geometrical computations were performed using the materials studio software followed by surface cleavage and vacuum slab generation. The first principle of DFT was used to apply CASTEP module with GGA/PBE method for band structure and DOS calculations. Three systems of antipsychotic drugs were computationally studied using CASTEP simulation package and adsorbed on an optimized Zn-MOF surface. Adsorption locator module predicted the preferred adsorption mechanistic models, in which the first model was arranged to be more stable, to confirm the occurrence of some interactions in the adsorption mechanism.
RESUMO
The current study aimed to determine whether participants with and without forward head posture (FHP) would respond differently in cervical nerve root function to various sitting positions. We measured peak-to-peak dermatomal somatosensory-evoked potentials (DSSEPs) in 30 participants with FHP and in 30 participants matched for age, sex, and body mass index (BMI) with normal head posture (NHP), defined as having a craniovertebral angle (CVA) >55°. Additional inclusion criteria for recruitment were individuals between the ages of 18 and 28 who were in good health and had no musculoskeletal pain. All 60 participants underwent C6, C7, and C8 DSSEPs evaluation. The measurements were taken in three positions: erect sitting, slouched sitting, and supine. We identified statistically significant differences in the cervical nerve root function in all postures between the NHP and FHP groups (p < 0.001), indicating that the FHP and NHP reacted differently in different positions. No significant differences between groups for the DSSEPs were identified for the supine position (p > 0.05), in contrast to the erect and slouched sitting positions, which showed a significant difference in nerve root function between the NHP and FHP (p < 0.001). The NHP group results were consistent with the prior literature and had the greatest DSSEP peaks when in the upright position. However, the participants in the FHP group demonstrated the largest peak-to-peak amplitude of DSSEPs while in the slouched position as opposed to an erect position. The optimal sitting posture for cervical nerve root function may be dependent upon the underlying CVA of a person, however, further research is needed to corroborate these findings.
