CDPBC: A Software Application for Estimation of Concentration Dependent Plasma Binding Capacity of Small Molecule
Om Prakash, Upendra Nath Dwivedi · Molecular Informatics · 2018
Drug-plasma binding (DPB) is an important aspect during pharmacokinetics (PK) studies. DPB of small molecule cannot be evaluated through computational means. Here we present CDPBC; a standalone application for evaluation of small molecule for its capacity (concentration dependent) of binding with plasma proteins. This application is freely available at URL (https://github.com/undwive di/CDPBC.git). The application is enriched with evaluation of five major proteins of plasma. Input for application is a docked complex against the suggested PDBs of plasma proteins. As part of the analysis, software compares interaction of query compound with control compound. Main output comes as plot as well as table displaying percentage of binding in reference of concentration gradient of small molecule used in docking. The application is an advanced add-on component to ADME analysis of small molecules as well as lead optimization.