ArticleCurrent organic synthesis2025
Quantitative Structure-Property Relationship (QSPR) Modeling of Central Nervous System (CNS) Drug Activity using Molecular Descriptors.
Article in Current organic synthesis, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Prediction of physicochemical properties of organic compounds using degree-based topological indices and machine learning models.Scientific reports · 2026Article
- Prediction of properties of some drugs used in the treatment of bipolar disorder via various Zagreb indices.Scientific reports · 2026Article
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Authors and funding
5 authors.
Funding
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Abstract
backgroundL-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.
objectivesNumerous 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.
methodsThe 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.
resultsThe 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.
conclusionsThis 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.
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