Investigations on the Synergistic Effects of Ionic Surfactants on Atenolol using Ultrasonics, Molecular Docking and ADMET Techniques

Among the various ailments, cardiovascular diseases are particularly notable, requiring complex medication procedures that frequently come with unwanted side effects. β-Blockers cardiovascular drugs are in high usage due to cardiovascular diseases. Therefore, the present investigation explores an encouraging approach to improve the solubilization, drug delivery and excretion characteristics of the β-blocker drugs atenolol through a strategy derived from surfactants. The investigation focuses on the interaction between sodium dodecyl sulphate (SDS) and cetyltrimethylammonium bromide (CTAB) with atenolol. Employing a multifaceted approach, both physical and acoustic parameters across various solutions were explored. The relative density, viscosity, ultrasonic velocity of sound and specific conductance were determined as physical parameters. Physical findings reveal the increase in critical micelle concentration (CMC) value of SDS from 8.0-13.9 mmol. This synergistic molecular interactions between SDS and atenolol as depicted from physical, acoustical and computational (molecular docking and ADMET) analysis. Moreover, the enhanced solubilization of atenolol in the presence of SDS as supported by CMC values, underscores the potential of surfactant in drug delivery and excretion applications. Furthermore, the acoustic parameters such as adiabatic compressibility, acoustic impedance, viscous relaxation time and intermolecular free length support the findings.