Result: Decoding Nonsteroidal Anti-inflammatory Drugs with Sombor Invariants: A Quantum Leap in QSPR Modeling
Title:
Decoding Nonsteroidal Anti-inflammatory Drugs with Sombor Invariants: A Quantum Leap in QSPR Modeling
Authors:
Source:
Utilitas Mathematica. 119:83-116
Publisher Information:
Combinatorial Press, 2024.
Publication Year:
2024
Subject Terms:
Organic chemistry, 0102 computer and information sciences, Thermochemical Properties of Organic Compounds, 01 natural sciences, Computational biology, FOS: Chemical sciences, Stereochemistry, FOS: Mathematics, Pharmacokinetics, QSAR Modeling, Chiral Separation in Chromatography, Biology, Spectroscopy, Pharmacology, Organic Chemistry, Molecule, 3. Good health, Chemistry, Computational Theory and Mathematics, Pharmacodynamics, Computer Science, Physical Sciences, Medicine, Quantum chemical, Quantitative structure–activity relationship, Drug, Mathematics, Computational Methods in Drug Discovery, Nonsteroidal, Molecular descriptor
Document Type:
Academic journal
Article<br />Other literature type
ISSN:
0315-3681
DOI:
10.61091/um119-09
DOI:
10.60692/2q5ax-mgw69
DOI:
10.60692/9abga-krs86
Accession Number:
edsair.doi.dedup.....033b9a4c7bfc87b055ad1cabdc1d7d16
Database:
OpenAIRE
Further Information
We investigate the Sombor indices for a diverse group of nonsteroidal anti-inflammatory drugs (NSAIDs) to understand their molecular architecture and physicochemical properties. By utilizing quantitative structure-property relationship (QSPR) modeling, we establish mathematical models linking Sombor indices to key pharmacodynamic and toxicological parameters. Our study sheds light on how the molecular composition of NSAIDs influences their drug profiles and biological behavior, offering valuable insights for drug development and safety assessment.