预测建模和排序：印楝化合物通过指数和多标准决策技术。

IF 3.8 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Frontiers in Chemistry Pub Date : 2025-04-29 eCollection Date: 2025-01-01 DOI:10.3389/fchem.2025.1580267

D S Anuradha, B Jaganathan

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引用次数: 0

摘要

印度印楝（印楝）具有治疗慢性疾病的潜力，但临床转化具有挑战性。本研究旨在利用拓扑指数（TIs）对楝树化合物进行分析，以预测其理化性质。方法：采用基于价的指数，包括Zagreb指数和原子键连通性指数，来表征沸点、汽化、焓、质量和折射率。采用回归分析和多准则决策方法进行预测建模和复合排序。结果：统计指标证明了模型的预测能力。排序方法提供了基于治疗潜力的化合物的等级排序。讨论：本研究有助于类似的预测，优化和虚拟筛选的楝树化合物使用具有成本效益的方法。这些发现提供了对楝树化合物特性的深入了解，可能会加速药物的发现和开发。

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Predictive modelling and ranking: Azadirachta indica compounds through indices and multi-criteria decision-making techniques.

Introduction: Azadirachta indica (neem) shows medicinal potential against chronic diseases, but clinical translation is challenging. This study aimed to analyze neem compounds using topological indices (TIs) to predict physicochemical properties.

Methods: Valency-based indices, including Zagreb and atom bond connectivity indices, were used to characterize boiling point, vaporization, enthalpy, mass, and refractivity. Regression analysis and multi-criteria decision-making methods were employed for predictive modeling and compound ranking.

Results: Statistical metrics demonstrated the predictive power of the models. Ranking methods provided a hierarchical ordering of compounds based on therapeutic potential.

Discussion: This study contributes to analogous prediction, optimization, and virtual screening of neem compounds using a cost-effective approach. The findings offer insight into neem compound properties, potentially accelerating drug discovery and development.

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来源期刊

Frontiers in Chemistry Chemistry-General Chemistry

CiteScore

8.50

自引率

3.60%

发文量

1540

审稿时长

12 weeks

期刊介绍： Frontiers in Chemistry is a high visiblity and quality journal, publishing rigorously peer-reviewed research across the chemical sciences. Field Chief Editor Steve Suib at the University of Connecticut is supported by an outstanding Editorial Board of international researchers. This multidisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to academics, industry leaders and the public worldwide. Chemistry is a branch of science that is linked to all other main fields of research. The omnipresence of Chemistry is apparent in our everyday lives from the electronic devices that we all use to communicate, to foods we eat, to our health and well-being, to the different forms of energy that we use. While there are many subtopics and specialties of Chemistry, the fundamental link in all these areas is how atoms, ions, and molecules come together and come apart in what some have come to call the “dance of life”. All specialty sections of Frontiers in Chemistry are open-access with the goal of publishing outstanding research publications, review articles, commentaries, and ideas about various aspects of Chemistry. The past forms of publication often have specific subdisciplines, most commonly of analytical, inorganic, organic and physical chemistries, but these days those lines and boxes are quite blurry and the silos of those disciplines appear to be eroding. Chemistry is important to both fundamental and applied areas of research and manufacturing, and indeed the outlines of academic versus industrial research are also often artificial. Collaborative research across all specialty areas of Chemistry is highly encouraged and supported as we move forward. These are exciting times and the field of Chemistry is an important and significant contributor to our collective knowledge.