In Silico SwissADME Analysis of Antibacterial NHC–Silver Acetates and Halides Complexes

This study investigates the antibacterial N-heterocyclic carbene (NHC)–silver complexes using the SwissADME platform, a web-based tool developed by the Swiss Institute of Bioinformatics (SIB). NHCs, particularly their silver complexes, have gained significant interest in medicinal chemistry for their potential as antibacterial and anticancer agents. The effectiveness of these complexes is closely linked to their structure, including factors like lipophilicity, which enhance their ability to penetrate bacterial cells and sustain the release of active silver ions. SwissADME provides computational estimates of pharmacokinetic properties, including absorption, distribution, metabolism, and excretion (ADME) characteristics, as well as drug-likeness and toxicity assessments. By evaluating parameters like molecular weight, topological polar surface area, lipophilicity (LogP), and water solubility, SwissADME offers insights into the drug-like potential of compounds. This study is inspired by a comprehensive review of antibacterial NHC–silver complexes published from 2006 to 2023, which identified superior structures with notable biological activity. The primary aim is to determine whether these active complexes exhibit distinct SwissADME parameters compared to others, providing a deeper understanding of the factors that influence their biological efficacy and aiding in the identification of promising drug candidates. Finally, experimental stabilities of exemplary complexes were confronted with absolute LUMO values derived from DFT calculations.