Topological index is a connection between the chemical structure and the real number that remains invariant under graph isomorphism. In structure-property and structure-activity modeling, topological indices are considered as essential molecular descriptors to predict different physicochemical properties of molecule. Dendrimers are considered to be the most significant, commercially accessible basic components in nanotechnology. In this report, some neighborhood degree sum-based molecular descriptors are obtained for the fractal tree and the Cayley tree dendrimers. Neighborhood M-polynomial yields a family of topological indices for a molecular graph in less time compared to the usual computation from their definitions. Some indices are obtained using neighborhood M-polynomial approach. In addition, some multiplicative neighborhood degree sum-based molecular descriptors are evaluated for fractal and Cayley tree dendrimers. The graphical representations of the outcomes are presented. A comparative study of the findings with some well-known degree-based indices is performed. Usefulness of the descriptors in modeling different properties and activities is discussed.
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http://dx.doi.org/10.1140/epjp/s13360-021-01292-4 | DOI Listing |
Sci Rep
January 2025
Department of Chemistry, Clemson University, 211 S. Palmetto Blvd, Clemson, SC, 29634, USA.
Minimizing the oxidation of lipids remains one of the most important challenges to extend the shelf-life of food products and reduce food waste. While most consumer products contain antioxidants, the most efficient strategy is to incorporate combinations of two or more compounds, boosting the total antioxidant capacity. Unfortunately, the reasons for observing synergistic / antagonistic / additive effects in food samples are still unclear, and it is common to observe very different responses even for similar mixtures.
View Article and Find Full Text PDFTalanta
December 2024
Department of Pathology, College of Medicine, King Khalid University, Asir, 61421, Saudi Arabia; Forensic Medicine and Clinical Toxicology Department, Mansoura University, Egypt. Electronic address:
Complexing medications with cyclodextrins can enhance their solubility and stability. In this study, we investigated the host-guest complexation between Tetrahydrocurcumin (THC) and Hydroxypropyl-β-Cyclodextrin (HP-β-CD) using density functional theory (DFT) at the B3LYP-D3/TPZ level of theory in two possible orientations. To determine the reactive sites in both complexes for electrophilic and nucleophilic attacks, we calculated and interpreted the binding energy, HOMO and LUMO orbitals, global chemical reactivity descriptors, natural bond orbital (NBO) analysis, and Fukui indices.
View Article and Find Full Text PDFJ Colloid Interface Sci
December 2024
College of Materials Science and Engineering, Qingdao University of Science and Technology, 53 Zhengzhou Road, Qingdao, Shandong 266042, China; Key Laboratory of Optic-electric Sensing and Analytical Chemistry for Life Science, MOE, Shandong Key Laboratory of Biochemical Analysis, Qingdao University of Science and Technology, 53 Zhengzhou Road, Qingdao, Shandong 266042, China. Electronic address:
A universal theory for predicting the catalytic activity of hydrolytic nanozymes has yet to be developed. Herein, by investigating the polarization and hydrolysis mechanisms of nanomaterials towards amide bonds, carbocation charge was identified as a key electronic descriptor for predicting catalytic activity in amide hydrolysis. Through machine learning correlation analysis and the Sure Independence Screening and Sparsifying Operator (SISSO) algorithm, this descriptor was interpreted to associate with the d-band center and Lewis acidity on the nanomaterial surface.
View Article and Find Full Text PDFAnal Chem
January 2025
Separation Science Group, Department of Organic and Macromolecular Chemistry, Ghent University, Krijgslaan 281 S4bis, B-9000 Ghent, Belgium.
Addressing the global challenge of ensuring access to safe drinking water, especially in developing countries, demands cost-effective, eco-friendly, and readily available technologies. The persistence, toxicity, and bioaccumulation potential of organic pollutants arising from various human activities pose substantial hurdles. While high-performance liquid chromatography coupled with high-resolution mass spectrometry (HPLC-HRMS) is a widely utilized technique for identifying pollutants in water, the multitude of structures for a single elemental composition complicates structural identification.
View Article and Find Full Text PDFJ Mol Model
January 2025
Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387, Krakow, Poland.
Context: The analysis of the changes in the electronic structure along intrinsic reaction coordinate (IRC) paths for model reactions: (i) ethylene + butadiene cycloaddition, (ii) prototype SN2 reaction Cl + CH3Cl, (iii) HCN/CNH isomerization assisted by water, (iv) CO + HF → C(O)HF was performed, in terms of changes in the deformation density (Δr) and the deformation of MEP (ΔMEP). The main goal was to further examine the utility of the ΔMEP as a descriptor of chemical bonding, and to compare the pictures resulting from Δr and ΔMEP. Both approaches clearly show that the main changes in the electronic structure occur in the TS region.
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