Electronic Structure, Reactivity, and in Silico ADMET Profile of a PGSA G0.5 Dendrimer: A DFT Study

Abstract

In order to shed light on the structural, electronic, and pharmacokinetic characteristics, we provide a thorough experimental and theoretical analysis of the Phloroglucinol Succinic acid dendrimer (PGSA) Generation 0.5 dendrimer in this work. Density functional theory (DFT) calculations uncover extensive electron delocalization, significant donor–acceptor interactions, and a high degree of aromatic stability. The computed energy gap of 8.783 eV indicates strong kinetic stability, while time‐dependent DFT (TD‐DFT) simulations accurately predict electronic excitations in agreement with experimental ultraviolet–visible (UV–Vis) spectra. Molecular electrostatic potential (ESP) and interaction region indicator (IRI) analyses identify key reactive sites and visualize both covalent and noncovalent interactions. Absorption, distribution, metabolism, excretion, and toxicity (ADMET) predictions demonstrate favorable safety and metabolic stability but limited oral absorption and minimal environmental impact, highlighting the biopharmaceutical promise of the system. This integrated experimental‐theoretical approach not only validates the structural and electronic integrity of the dendrimer but also positions it as a viable candidate for targeted drug delivery.