Comprehensive analysis of Alpelisib detection: Uniting molecular docking, dynamics, and precision electrochemistry at the PEDOT:PSS-carbon paste interface

Abstract

The increasing utilization of carbon paste electrodes (CPE) in developing electrochemical sensors has led to a heightened search for innovative electrode materials. In the present study, incorporating poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS) emerges as a pivotal modification technique for the electrochemical determination of Alpelisib (ALP), a paramount anticancer agent. The electrochemical behavior of ALP at the interface of the PEDOT:PSS-modified CPE was thoroughly investigated using differential pulse voltammetry (DPV) and cyclic voltammetry (CV) techniques. By capitalizing on the intrinsic electrocatalytic properties of PEDOT:PSS, a refined design of a CPE was developed, enabling the electrochemical detection of ALP with enhanced sensitivity. The oxidation peak currents attributed to ALP exhibited a linear increase within the concentration range of 0.01–5 μM, and the detection limits were determined to be 4.8 nM. Significantly, this study highlights the effective utilization of the PEDOT:PSS-modified CPE for the electrochemical analysis of ALP in various matrices, including urine, human plasma, and pharmaceutical samples. Crucially, molecular docking and dynamics simulations substantiate the binding efficacy of ALP and its metabolites to the target protein, further corroborating the sensor’s precision in diverse biological and pharmaceutical mediums. The achieved recovery rates demonstrate the strength and effectiveness of the applied system. In addition to expanding the field of electrochemical sensor development, this study presents a robust framework for accurately measuring ALP, which has important implications in both clinical and pharmaceutical contexts.