Exploring Neighborhood Topological Descriptors for Quantitative Structure-property Relationship (QSPR) Analysis and Entropy Measures of Some Anti-cancer Drugs.

IF 1.7 4区化学 Q3 CHEMISTRY, ORGANIC Current organic synthesis Pub Date : 2025-02-10 DOI:10.2174/0115701794349166241217085334

Tony Augustine, Roy Santiago, Sahaya Vijay Jeyaraj, Mohamad Azeem

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引用次数: 0

Abstract

Background: This study investigated many cancer medicines using a wide range of degree sum-based topological indices and entropy. These numerical numbers, commonly referred to as topological indices or molecular descriptors, depict a substance's molecular structure. They have been successfully used to properly reflect different physicochemical properties in a number of Quantitative Structure-Property Relationship (QSPR) and Quanti-tative Structure-Activity Relationship (QSAR) research studies.

Objective: The purpose of the study was to investigate the relationships between topological neighborhood indices and physicochemical properties using the QSPR model and linear re-gression methodology.

Methods: We employed linear regression methodology within the QSPR model to examine the connections between physicochemical characteristics and topological neighborhood in-dices.

Results: The results revealed a significant correlation between the neighborhood indices un-der scrutiny and the physicochemical features of the potential drugs under investigation.

Conclusion: As a result, both neighborhood topological indices and entropy demonstrate potential as valuable tools for future QSPR investigations when evaluating anticancer medi-cations.

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来源期刊

Current organic synthesis 化学-有机化学

CiteScore

3.40

自引率

5.60%

发文量

审稿时长

6-12 weeks

期刊介绍： Current Organic Synthesis publishes in-depth reviews, original research articles and letter/short communications on all areas of synthetic organic chemistry i.e. asymmetric synthesis, organometallic chemistry, novel synthetic approaches to complex organic molecules, carbohydrates, polymers, protein chemistry, DNA chemistry, supramolecular chemistry, molecular recognition and new synthetic methods in organic chemistry. The frontier reviews provide the current state of knowledge in these fields and are written by experts who are internationally known for their eminent research contributions. The journal is essential reading to all synthetic organic chemists. Current Organic Synthesis should prove to be of great interest to synthetic chemists in academia and industry who wish to keep abreast with recent developments in key fields of organic synthesis.