Curcumin-Conjugated PAMAM Dendrimers of Two Generations: Comparative Analysis of Physiochemical Properties Using Adriatic Topological Indices.

Curcumin (C21H20O6) is a polyphenol found in the plant Curcuma longa. Even though it possesses many pharmacological effects, owing to its limited intestinal absorption, solubility, and oral bioavailability, it is more often used as a health supplement than as a lead chemical. The poly(amido)amine (PAMAM) dendrimer (nanostructure) is utilized to enhance the stability and targeted delivery of drugs. Recently, curcumin was conjugated with the PAMAM dendrimer and analyzed for its photostability. Further investigation into the physiochemical characteristics of different generations can facilitate curcumins' targeted delivery for many diseases, including cancer. However, many of these conjugates' physiochemical properties are not available in databases since they have not been explored theoretically or experimentally. In this article, QSAR/QSPR (quantitative structure-activity relationship/quantitative structure-property relationship) analysis of physiochemical properties was carried out for component structures, which produced encouraging results. Hence, 16 discrete adriatic topological indices and their associated entropy measures were evaluated to theoretically predict a few physiochemical properties of the conjugated structure. The predictions will aid the chemist in drug designing.

Computation of Neighborhood M-Polynomial of Cycloparaphenylene and Its Variants.

In the domains of materials and chemical and physical sciences, a significant aspiration is to design and synthesize extensively conjugated macrocycles possessing precisely defined structures. This objective bears substantial promise across a wide range of scientific and technological fields. These molecules offer a unique blend of structural complexity and electronic properties that make them particularly intriguing for both theoretical and practical reasons. Cycloparaphenylene (CPP) radial π-conjugated macrocycles is a specific example of a conjugated macrocycle that has garnered significant attention in the field of chemistry and materials science. It consists of a series of benzene rings linked together in a cyclic arrangement, forming a one-dimensional structure. CPP systems have been on the rise due to their novel and captivating characteristics, encompassing properties, such as electronic properties, heightened electrical conductivity, optoelectronic traits, and mechanical properties. Given the potential applications of CPP, it becomes essential to analyze this structure from a theoretical standpoint. Molecular descriptors play a crucial role in the theoretical analysis of such structures. Research on molecular descriptors has unequivocally demonstrated their significant correlation with the diverse properties of chemical compounds. This article illustrates the neighborhood sum M-polynomial-based descriptors' calculation using edge-partition techniques for CPP and its sidewalls consisting of pyrene and hexabenzocoronene units. The examination of these neighborhood sum M-polynomial-based descriptors for these structures has the potential to establish a foundational framework for delving deeper into CPP and its associated properties.