ABSTRACT
The present study investigates the potential of a new compound containing sulfonamide and 4(3H)-quinazolinone to inhibit the hCA-IIX enzyme using in silico methods. Density functional theory-based calculations of electronic properties have been addressed through the analysis of frontier molecular orbitals, molecule electrostatic potential, and IR and UV-vis spectroscopy data. A molecular electrostatic potential analysis predicts that the target protein will be most inhibited by the sulfonamide groups since it has the highest potential spots for electrophile and nucleophile attack. The investigated compound exhibited good ADMET properties and satisfied the Lipinski rule of drug likeness. The hCA-IIX protein binding affinity with the proposed compound was determined by molecular docking analysis, which revealed a stable conformation with more negative binding energy (-12.19 kcal/mol) than the standard AZA drug (-7.36 kcal/mol). Moreover, a molecular dynamics study confirmed the docking results through trajectory analysis. The RMSD and RMSF both showed convergence and no significant fluctuations during the simulation time, which revealed a stable interaction within the active domain of the target protein. According to these findings, the proposed compound has a good pharmacological nature and could potentially be an efficient drug against hCAIX enzymes.
ABSTRACT
AIMS: The aim of this study was to explore adolescents' (11-20 years) usage of, beliefs in, attitudes toward, and barriers to contact lens use in Riyadh, Saudi Arabia. METHOD: The study recruited 1252 healthy participants from 20 highly populated schools. The schools were selected at random from middle and high schools in Riyadh. A self-administered contact lens questionnaire was used directed towards glasses usage and contact lens knowledge, usage, attitudes, and barriers. RESULT: A total of 726 of the 1252 participants had refractive errors, and 47% of those wore glasses. The proportion of non-compliance was 24%. One of the main reasons of non-compliance was cosmetic appearance (26%). Fewer than 10% were offered contact lenses for refractive error correction. One hundred and fifty-nine participants used contact lenses, and most obtained them without proper professional consultation. About 90% of contact lens-wearing participants did not sleep with the lenses and about 50% had no complications wearing them. CONCLUSION: The percentage of contact lens users was relatively low. A substantial number of older adolescents and females were found to wear contact lenses, although without proper professional consultation. Knowledge of and attitudes toward contact lenses among adolescents were in acceptable levels. These results gave indications that contact lens usage in adolescents can be achievable and valuable for refractive error correction, especially for those who are non-compliant with glasses.
