Graph-Theoretic QSPR Models for Stilbenoids Using Newly Proposed Molecular Descriptors

Dr.G.PRIYADHARSINI , C.KIRUTHICA , K.SABEESKUMAR , P.KAVIYASHRI , K.K.VISHNUPPRIYA

Degree Exponential Harmonic Index, Degree Square Root Symmetric Index, Exponential Degree Sum Index, Symmetric Degree Constrast Index, Logarithmic Degree Ratio Index

Quantitative Structure–Property Relationship (QSPR) analysis is a powerful computational approach for predicting physicochemical and biological properties of compounds based on their molecular structure. In this study, QSPR modeling was applied to a series of stilbenes derivatives, a class of naturally occurring and synthetic compounds known for their diverse biological activities, including antioxidant, anticancer, and antimicrobial effects. Molecular descriptors representing constitutional, topological, geometrical, and electronic properties were calculated to characterize the structural features of stilbenes. Statistical and machine-learning methods were employed to establish relationships between selected descriptors and target properties such as lipophilicity, solubility, and biological activity indicators. The resulting QSPR models demonstrated good predictive performance, highlighting the importance of aromatic ring substitution patterns, molecular planarity, and electronic distribution in determining stilbenes properties. Model validation using internal and external datasets confirmed the robustness and reliability of the developed equations. The findings provide valuable insights into the structure–property relationships of stilbenes and can assist in the rational design and optimization of new derivatives with improved properties. Overall, this study demonstrates the effectiveness of QSPR techniques as a cost- and time-efficient tool for predicting key properties of stilbenes compounds and supporting drug discovery and material science research.

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"Graph-Theoretic QSPR Models for Stilbenoids Using Newly Proposed Molecular Descriptors ", IJSDR - International Journal of Scientific Development and Research (www.IJSDR.org), ISSN:2455-2631, Vol.11, Issue 1, page no.a292-a303, January-2026, Available :https://ijsdr.org/papers/IJSDR2601034.pdf

Volume 11 Issue 1, January-2026

Pages : a292-a303

Paper Reg. ID: IJSDR_306798

Published Paper Id: IJSDR2601034

Downloads: 000286

Research Area: Mathematics All

Country: ERODE, TAMILNADU, India

Published Paper PDF: https://ijsdr.org/papers/IJSDR2601034

Published Paper URL: https://ijsdr.org/viewpaperforall?paper=IJSDR2601034

ISSN: 2455-2631 | IMPACT FACTOR: 9.15 Calculated By Google Scholar | ESTD YEAR: 2016

An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 9.15 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator

Publisher: IJSDR(IJ Publication) Janvi Wave

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