Deciphering the mechanism behind the varied binding activities of COXIBs through Molecular Dynamic Simulations, MM-PBSA binding energy calculations and per-residue energy decomposition studies
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2016.1165736
Abstract: COX-2 is a well-known drug target in inflammatory disorders. COX-1/COX-2 selectivity of NSAIDs is crucial in assessing the gastrointestinal side effects associated with COX-1 inhibition. Celecoxib, rofecoxib, and valdecoxib are well-known specific COX-2 inhibiting drugs.… read more here.
Keywords: per residue; energy; residue energy; mechanism behind ... See more keywords
Application of per-Residue Energy Decomposition to Design Peptide Inhibitors of PSD95 GK Domain
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Molecular Biosciences"
DOI: 10.3389/fmolb.2022.848353
Abstract: Specific interaction between the postsynaptic density protein 95 (PSD95) and synapse-associated protein 90/postsynaptic density 95–associated protein (SAPAP) is crucial for excitatory synaptic development and plasticity. Designing inhibitors that target the guanylate kinase (GK) domain of… read more here.
Keywords: residue energy; peptide inhibitors; peptide; energy ... See more keywords