AUTHOR=Anuradha D. S. , Jaganathan B. 

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

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 13 - 2025

YEAR=2025

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2025.1580267

DOI=10.3389/fchem.2025.1580267

ISSN=2296-2646

ABSTRACT=IntroductionAzadirachta 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. MethodsValency-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.ResultsStatistical metrics demonstrated the predictive power of the models. Ranking methods provided a hierarchical ordering of compounds based on therapeutic potential.DiscussionThis 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.