BANΔIT: B'-Factor Analysis for Drug Design and Structural Biology

Mol Inform. 2021 Jan;40(1):e2000144. doi: 10.1002/minf.202000144. Epub 2020 Sep 6.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adenosine Monophosphate / analogs & derivatives*
  • Adenosine Monophosphate / chemistry
  • Adenosine Monophosphate / therapeutic use
  • COVID-19 Drug Treatment*
  • Computational Biology
  • Drug Design*
  • Humans
  • Protease Inhibitors / chemistry*
  • Protease Inhibitors / therapeutic use
  • SARS-CoV-2 / chemistry*
  • Web Browser*

Substances

  • Protease Inhibitors
  • Adenosine Monophosphate
  • 3'-(1-butylphosphoryl)adenosine