Computational reactivity analysis for drugs salbutamol and ipratropium bromide : a comparative study

Abstract

Comparative studies of the drugs salbutamol and ipratropium bromide have been conducted to evaluate their effectiveness in treating respiratory problems such as asthma and chronic obstructive lung disease (COPD). In addition, their electronic structures, frontier molecular orbitals and other parameters were analyzed. Our aim was to elucidate the fundamental differences in their reactivity profiles. Our analysis included highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gaps, thermodynamic studies, global chemical parameters, molecular electrostatic potential (MEP) maps and Mulliken charge distributions analysis to provide insights into their chemical behavior. The results highlight significant variations in the reactivity of salbutamol and ipratropium bromide, offering valuable information for their therapeutic application and potential modifications. This study underscores the importance of computational techniques in understanding drug reactivity, aiding in the rational design of more effective respiratory medications.