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

L-type amino acid transporter-1 is a drug that stimulates the functions 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 transporters used for transporting drugs across biological membranes is the L-type amino acid transporter-1. It is widely discussed in the medicinal field.

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 development of quantitative structure-activity relationships. These indices are correlated with the physicochemical properties of BCNS-acting drugs and their biological activity.

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.

The results of distance and degree-based topological descriptors have been derived. The strong correlation between topological descriptors and the physicochemical properties of BCNS-acting drugs has been studied.

This article identifies important topological features for various CNS medications, aiming to support researchers in understanding the properties of molecules and their biological activity. Furthermore, we demonstrate how strongly these behaviors correspond to the physicochemical properties of central nervous system drugs.