Molecular screening and dynamics simulation reveal potential phytocompounds in Swertia chirayita targeting the UspA1 protein of Moraxella catarrhalis for COPD therapy.

ABSTRACT: Chronic obstructive pulmonary disease (COPD) is a global health burden, with Moraxella catarrhalis significantly contributing to acute exacerbations and increased healthcare challenges. This study aimed to identify potential drug candidates in Swertia chirayita, a traditional Himalayan medicinal plant, demonstrating efficacy against the ubiquitous surface protein A1 (UspA1) of M. catarrhalis through an in-silico computational approach. The three-dimensional structures of 46 phytocompounds of S. chirayita were retrieved from the IMPPAT 2.0 database. The structures underwent thorough analysis and screening, emphasizing key factors such as binding energy, molecular docking performance, drug-likeness, and toxicity prediction to assess their therapeutic potential. Considering the spectrometry,

SUBMITTER: Uddin MM 

PROVIDER: S-EPMC11870343 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature