Curvilinear regression analysis of benzenoid hydrocarbons and computation of some reduced reverse degree based topological indices for hyaluronic acid-paclitaxel conjugates

Abstract

Graph theoretical molecular descriptors alias topological indices are a convenient means for expressing in numerical form the chemical structure encoded in a molecular graph. The structure descriptors derived from molecular graphs are widely used in quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies. The reason for introducing new indices is to obtain predictions of target properties of considered molecules that are better than the predictions obtained using already known indices. In this paper, we apply the reduced reverse degree based indices introduced in 2021 by Vignesh et al. In the QSPR analysis, we first compute the reduced reverse degree based indices for a family of benzenoid hydrocarbon molecules and then we obtain the correlation with the Physico-chemical properties of the considered molecules. We show that all the properties taken into consideration for the benzenoid hydrocarbons can be very effectively predicted by the reduced reverse degree based indices. Also, we have compared the predictive capability of reduced reverse degree based topological descriptors against 16 existing degree based indices. Further, we compute the defined reduced reverse degree based topological indices for Hyaluronic Acid-Paclitaxel Conjugates $$(HAP)_{n}$$ ( H A P ) n , $$n \ge 1$$ n ≥ 1 .

Comparative study of multilayered graphene using numerical descriptors through M-polynomial

“…This work focusses on M-polynomial of multilayered graphene from which eleven degree based topological indices are derived. There has been a lot of research on single layer of graphene till date in the field of chemical graph theory [24][25][26][27][28][29][30][31][32]. Motivated by the numerous applications discussed above led to the study of multilayerd graphene.…”

A QSPR analysis and curvilinear regression for various degree-based topological indices of Quinolone antibiotics

“…QSPR analysis involves establishing correlations between molecular descriptors and targeted property. QSPR analysis is used in the field of medicinal chemistry and environmental science [23][24][25][26]. The prediction of drug property are developed using QSPR analysis through curvilinear regression in which linear, quadratic, and cubic models are derived.…”

Curvilinear models of Physicochemical Propertiesof Benzenoid Hydrocarbons with Some ClosedNeighborhood Degree-Based MolecularDescriptors

“…The Molecular topology has proven to be useful in the study of drugs and to design new lead compounds. More about molecular topology and its advantages over the conventional drug design methodologies may be found in [1]. A theoretical molecular descriptor alias topological index is a graph invariant that assigns a real number to a molecule based on its chemical graph.…”

“…We also compare via regression models the indices with the existing 5 reduced reverse degreebased and 16 degree-based topological indices studied by Ravi et al in 2023. In this work, we also attempt to scrutinize the indices having a less predictive potential of physicochemical properties of chemical molecules using various statistical tools.…”

“…The importance of topological indices may be attributed to their ability to decode relevant information about chemical molecules. The main aim of this communication is to study the predictive ability of three hitherto topological indices of Benzenoid Hydrocarbons defined in terms of the notion of the closed neighborhood degree of a vertex.We also compare via regression models the indices with the existing 5 reduced reverse degreebased and 16 degree-based topological indices studied by Ravi et al in 2023. In this work, we also attempt to scrutinize the indices having a less predictive potential of physicochemical properties of chemical molecules using various statistical tools.…”