Nitrofuran Antibiotics and Their Derivatives: A Computational Chemistry Analysis

Due to the accelerated emergence of drug-resistant bacterial strains, better techniques are needed to enable intelligent antibiotic design. In 2019, drug-resistant bacterial strains were the direct cause of at least 1.27 million deaths internationally. Thus, new strategies are being developed for a faster and more cost-effective process focusing on analyzing so-called older antibiotics. Nitrofurans are documented as the family of antibiotics least prone to bacterial resistance. Therefore, they are molecules from which we can learn by analyzing their structure along with their action mechanism. In this work, we use computational chemistry to calculate the minimum conformations energies, highest occupied molecular orbital, lowest unoccupied molecular orbital, and gaps energies of nitrofurans and their derivative products. Subsequently, the structure of each molecule and its charge distribution were analyzed to understand their reactivity. The charge distribution in the nitrofurans and their nitroso derivatives was concentrated in the Furan-nitro group, which explains the antibacterial properties.