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Updated: Dec 21, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Molecular modeling and docking analysis of aspirin with pde7b in the context of neuro-inflammation
Arthi Balasundaram1, Darling Chellathai David1
1Department of Pharmacology, Sri Ramachandra Medical College and Research Institute, Sri Ramachandra Institute of Higher Education and Research (DU), Porur, Chennai-116, Tamil Nadu, India.
Abstract:
The PDE7B gene encodes 3'5'-cyclic nucleotide phosphodiesterase (PDE) and a known target in cognitive impairments. Therefore, it is of interest to design and development of potential inhibitors with PDE7B with improved binding features. We document that the amino acid residues such as H186, K190, and G113 of PDE7B protein showed crucial interactions with aspirin for further consideration in this context.
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