Quantitative Structure-Property Relationship (QSPR) Modeling of Central Nervous System (CNS) Drug Activity using Molecular Descriptors

Abstract

Background: L-type amino acid transporter-1 is a drug that stimulates the func-tions of the brain’s central nervous system. Membrane transporters have evolved, leading to a distinct approach in L-type amino acid transporter-1 drug delivery. One of the trans-porters used for transporting drugs across biological membranes is the L-type amino acid transporter-1. It is widely discussed in the medicinal field. Objectives: Numerous investigations indicate a close connection between the properties of alkanes and the diversity of central nervous system drugs in the brain, specifically log P and molecular weight. One important study that analyzes structural properties is focused on topological descriptors. Recently, topological indices have found application in the de-velopment of quantitative structure-activity relationships. These indices are correlated with the physicochemical properties of BCNS-acting drugs and their biological activity. Methods: The study employs significant methods of calculating topological indices: the edge set partition method and the Djokovi´c-Winkler relation (cut method) are utilized to calculate the values of these descriptors. Results: The results of distance and degree-based topological descriptors have been de-rived. The strong correlation between topological descriptors and the physicochemical properties of BCNS-acting drugs has been studied. Conclusions: This article identifies important topological features for various CNS medi-cations, aiming to support researchers in understanding the properties of molecules and their biological activity. Furthermore, we demonstrate how strongly these behaviors cor-respond to the physicochemical properties of central nervous system drugs.