Abstarct: This thesis investigates the potential of dodecyldi(methoxyphenyl)pyridine and its derivatives, modified with electron-donating and -withdrawing substituents, as molecular switches for drug delivery. Employing Density Functional Theory (DFT) calculations at the B3LYP/6-311++G** levels in both gas and aqueous phases (CPCM model), we examined the electronic structures, reactivity indices, and acid-baxse equilibria of these lipidic compounds. Analysis of the average local ionization energy (ALIE) identified sites susceptible to electrophilic attack. Among the derivatives, the compound with the electron-donating N(CH3)2 substituent exhibited the highest pKa, suggesting its potential as a promising drug nanocarrier due to its propensity for conformational changes, facilitating drug release. Furthermore, compounds with electron-donating substituents demonstrated higher energy gaps and hardness compared to their electron-withdrawing counterparts, indicating lower chemical reactivity. These findings suggest that the N(CH3)2-substituted derivative may exhibit the most favorable stability profile among the studied compounds for potential applications as a drug nanocarrier.