ABSTRACT
In this research, FT-IR, NMR (1H & 13C), mass spectrometry and single-crystal X-ray diffraction has been used to characterize the synthesized 5-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)quinolin-8-ol (DD2) derivative. B3LYP calculations with the 6-31G* and 6–311++G** basis sets have shown that the most stable C2 structure in gas phase and aqueous solution is in agreement with the experimental determined by X-ray diffraction. Higher dipole moments for C2 in aqueous solution, predicted with both methods, are probably related to its higher stability resulting higher volume contraction (ΔV −1.0 Å3) in solution with the B3LYP/6-31G* method. Similar behaviours in the Mulliken and NPA charges but different from MK charges are observed. Bond orders studies reveal that the O15-H16···N17 bonds are present in both media, as was experimentally observed in the solid state. MEP surfaces have evidenced nucleophilic sites on N of triazol ring while weak electrophilic ones on aromatic H of three rings being the H atom of OH the most labile. Gap values support a lower reactivity of C2 in solution, in agreement with the higher stability evidenced by AIM analyses. The higher electronic density on triazol ring could justify that C2 is unstable in solution, as revealed by NBO analyses. Complete assignments of 93 expected vibration normal modes of C2 and a set of scaled force constants were obtained in both media by using harmonic force fields. Comparisons between experimental and theoretical infrared and 1H- and 13C NMR spectra show reasonable concordances. Intermolecular interactions in the crystal packing of DD2 were studied by using Hirshfeld surface analysis. Furthermore, DD2 was investigated against two targets of SARS-CoV-2 (PDB ID: 6WCF and PDB ID: 6Y84) by using molecular docking studies. Finally, drug likeness and ADME properties of DD2 were researched and compared with hydroxychloroquine, remdesivir, oseltamivir, lopinavir, ritonavir molecules associated as SARS-CoV-2 inhibitors. © 2023 The Authors
ABSTRACT
Introduction: After the Covid 19 pandemic, telerehabilitation has become part of regular practice in pediatric rehabilitation. Despite the availability of studies exploring the feasibility of telerehabilitation in the pediatric population, studies measuring acceptability of telerehabilitation are limited. The aim of this study is to examine the acceptability of virtual exercise program in healthy adolescence. Methods: A virtual exercise program was implemented with 13 health adolescents aged 9-14 years old (n = 9 girls, n = 3 boys). Each session lasted 30-40 minutes and was implemented once a week for 6 weeks. After completion of the program, a semi-structure interview was conducted with each adolescent. Thematic analyses of interviews were done by two reviewers. Results: Result revealed seven themes. The adolescents perceived that exercise program improved their lifestyle (e.g. regularly exercise habit), social skills (e.g, peer interaction), and emotions (e.g. feeling happier, more energetic), yet busy schedule of daily routine (e.g. homework), technical issues (e.g. lack of internet connection during a trip, adjustment of camera while exercising), intensity of the exercise program (e.g. being tired after exercises) were some barriers to participation. On the other hand, the virtual nature of telerehabilitation was expressed as an advantage allowing adolescents to participate in the exercise program after school time. Conclusion: This study showed that virtual exercise programs may benefit adolescents from variance angles, yet there are some issues to be addressed to improve the implementation. Future studies should focus on the improvement of acceptability of telerehabilitation not only in the healthy population but also in children and adolescents with disabilities.