In-Silico discovery of novel cephalosporin antibiotic conformers via ligand-based pharmacophore modelling and de novo molecular design.

ABSTRACT: Antibiotic resistance poses a significant global challenge as bacteria evolve in response to antibiotic use, leading to prolonged hospitalizations, increased healthcare costs, and higher mortality rates. Cephalosporins, a class of beta-lactam antibiotics, are commonly employed to manage infections; however, their misuse and overuse have contributed to resistance development. In response, in silico methods have emerged as cost-effective and efficient tools for drug discovery. This research aims to predict new compounds using ligand-based pharmacophore models while optimizing existing drugs. We employed a de novo approach to synthesize models of cephalosporin structural motifs, integrating the β-lactam core with potential antibiotic candidates. A shared features pharmacophore (SFP) model was

SUBMITTER: Chowdhury R 

PROVIDER: S-EPMC12167095 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature