Insights into antibacterial design: Computational modeling of eugenol derivatives targeting DNA gyrase.

ABSTRACT: The rise of antibiotic resistance underscores the urgent need for novel antibacterial agents. DNA gyrase, an essential enzyme involved in bacterial DNA replication, is a promising target for antibacterial therapy. Computational approaches offer a cost-effective means to design and screen potential inhibitors, such as eugenol derivatives. This study aims to computationally design eugenol derivatives as potential antibacterial agents targeting DNA gyrase, assess their binding affinities, evaluate physicochemical properties, and toxicity, and select lead compounds for further investigation. Molecular docking simulations were conducted to investigate the binding affinities of eugenol derivatives and controls to DNA gyrase. Physicochemical properties and toxicity assessments of eugenol were eva

SUBMITTER: Elsewedy HS 

PROVIDER: S-EPMC11532840 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature