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Scaffold Effects on Halogen Bonding Strength.

Andreas Lange1, Johannes Heidrich1, Markus O Zimmermann1

  • 1Molecular Design and Pharmaceutical Biophysics, Institute of Pharmaceutical Sciences , Eberhard Karls University Tuebingen , Auf der Morgenstelle 8 , 72076 Tuebingen , Germany.

Journal of Chemical Information and Modeling
|January 11, 2019
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Summary
This summary is machine-generated.

Halogen bonding strength in drug discovery is influenced by the ligand's chemical environment. This study quanties this effect using VS,max, finding an optimal isodensity surface for accurate predictions.

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Area of Science:

  • Computational Chemistry
  • Molecular Design
  • Drug Discovery

Background:

  • Halogen bonds are crucial in molecular design and drug discovery.
  • The halogen's σ-hole magnitude is highly sensitive to the ligand's chemical environment.
  • Understanding scaffold effects on halogen bonding is key for predicting molecular interactions.

Purpose of the Study:

  • To systematically investigate the influence of ligand scaffolds on halogen bonding strength.
  • To establish a reliable descriptor for quantifying halogen bond magnitude.
  • To optimize the calculation of electrostatic potential for accurate halogen bond energy prediction.

Main Methods:

  • Synthesized 468 ligands from 30 nitrogen-bearing heterocycles, halogenated with chlorine, bromine, or iodine.
  • Calculated adduct formation energies using MP2/TZVPP level of theory.
  • Utilized the local maximum of electrostatic potential (VS,max) on molecular surfaces as a descriptor, optimizing isodensity values.

Main Results:

  • VS,max showed strong correlations (R2 > 0.96) with halogen bonding strength when using optimized distance scans.
  • Free optimization of complexes yielded less reliable results due to secondary interactions.
  • An isodensity surface of 0.014 au provided the best overall fit (R2 = 0.99) for VS,max across all halogens.

Conclusions:

  • The scaffold significantly impacts halogen bonding strength, as quantified by VS,max.
  • Calculating VS,max on an isodensity surface of 0.014 au offers a highly accurate method for predicting halogen bond strength.
  • This approach enhances the predictability of halogen bonding in molecular design and drug discovery.