Mathematical modeling for prediction of physicochemical characteristics of cardiovascular drugs via modified reverse degree topological indices.
Journal
The European physical journal. E, Soft matter
ISSN: 1292-895X
Titre abrégé: Eur Phys J E Soft Matter
Pays: France
ID NLM: 101126530
Informations de publication
Date de publication:
04 Aug 2024
04 Aug 2024
Historique:
received:
07
05
2024
accepted:
18
07
2024
medline:
4
8
2024
pubmed:
4
8
2024
entrez:
4
8
2024
Statut:
epublish
Résumé
Global health concerns persist due to the multifaceted nature of heart diseases, which include lifestyle choices, genetic predispositions, and emerging post-COVID complications like myocarditis and pericarditis. This broadens the spectrum of cardiovascular ailments to encompass conditions such as coronary artery disease, heart failure, arrhythmias, and valvular disorders. Timely interventions, including lifestyle modifications and regular medications such as antiplatelets, beta-blockers, angiotensin-converting enzyme inhibitors, antiarrhythmics, and vasodilators, are pivotal in managing these conditions. In drug development, topological indices play a critical role, offering cost-effective computational and predictive tools. This study explores modified reverse degree topological indices, highlighting their adjustable parameters that actively shape the degree sequences of molecular drugs. This feature makes the approach suitable for datasets with unique physicochemical properties, distinguishing it from traditional methods that rely on fixed degree approaches. In our investigation, we examine a dataset of 30 drug compounds, including sotagliflozin, dapagliflozin, dobutamine, etc., which are used in the treatment of cardiovascular diseases. Through the structural analysis, we utilize modified reverse degree indices to develop quantitative structure-property relationship (QSPR) models, aiming to unveil essential understandings of their characteristics for drug development. Furthermore, we compare our QSPR models against the degree-based models, clearly demonstrating the superior effectiveness inherent in our proposed method.
Identifiants
pubmed: 39097838
doi: 10.1140/epje/s10189-024-00446-3
pii: 10.1140/epje/s10189-024-00446-3
doi:
Substances chimiques
Cardiovascular Agents
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
53Subventions
Organisme : King Saud University
ID : RSP2024R462
Informations de copyright
© 2024. The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature.
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