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Updated: Oct 5, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Molecular docking analysis of phytocompounds from Acacia farnesiana with protein targets linked to bronchitis
Mallikarjun S Beelagi1, Manoj Manjunath Bongale2, Anisha S Jain3
1Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka 570015, India.
Abstract:
Acute bronchitis is a lower respiratory tract lung infection that causes bronchial inflammation. The known protein drug targets are peptidoglycan D, D-transpeptidase, and DNA topoisomerase 4 subunit A for bronchitis linked infections. These are the membrane associated macromolecules which takes a major role in the formation of cell wall membrane by synthesising the cross-linked peptidoglycan. Therefore, it is of interest to design molecules with improved binding features with these protein targets. Hence, we document the molecular docking analysis data of four phytocompounds from Acacia farnesiana having optimal binding features with these targets linked to bronchitis for further consideration.
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