Abstract
The analysis of B-factor profiles from X-ray protein structures can be utilized for structure-based drug design since protein mobility changes have been associated with the quality of protein-ligand interactions. With the BANΔIT (B’-factor analysis and ΔB’ interpretation toolkit), we have developed a JavaScript-based browser application that provides a graphical user interface for the normalization and analysis of B’-factor profiles. To emphasize the usability for rational drug design applications, we have analyzed a selection of crystallographic protein-ligand complexes and have given exemplary conclusions for further drug optimization including the development of a B’-factor-supported pharmacophore model for SARS CoV-2 main protease inhibitors. BANΔIT is available online at https://bandit.uni-mainz.de. The source code can be downloaded from https://github.com/FBarthels/BANDIT.
Keywords: B-factor; Bioinformatics; Drug design; Molecular modeling; Protein flexibility.
【저자키워드】 drug design, bioinformatics, B-factor, Molecular modeling, Protein flexibility., 【초록키워드】 SARS CoV-2, Structure, drug design, bioinformatics, drug, protease inhibitors, X-ray, Protein, Usability, Interpretation, protein structures, browser, change, Analysis, source code, graphical user interface, profile, SARS CoV, profiles, normalization, toolkit, protein-ligand interactions, analyzed, provide, complexes, downloaded, protein-ligand, 【제목키워드】 drug, Biology,