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Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
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Protein Folding

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Using halogen bonds to address the protein backbone: a systematic evaluation.

Rainer Wilcken1, Markus O Zimmermann, Andreas Lange

  • 1Laboratory for Molecular Design and Pharmaceutical Biophysics, Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard-Karls-University Tübingen, Tübingen, Germany.

Journal of Computer-Aided Molecular Design
|August 7, 2012
PubMed
Summary
This summary is machine-generated.

Halogen bonds offer a novel approach for molecular design, targeting protein carbonyls. These interactions can expand medicinal chemistry space and aid in drug discovery.

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Area of Science:

  • Computational chemistry
  • Medicinal chemistry
  • Structural biology

Background:

  • Halogen bonds are directional interactions involving halogens (Cl, Br, I) and electron donors.
  • They are a specific type of sigma hole bonding.
  • Protein backbone carbonyls are ubiquitous and represent potential interaction sites.

Purpose of the Study:

  • To explore the use of halogen bonds in molecular design targeting protein carbonyls.
  • To characterize the energetics, directionality, and spatial variability of carbonyl-halogen bonds.
  • To provide practical rules for medicinal chemists and chemical biologists.

Main Methods:

  • Quantum chemical calculations at the MP2 level.
  • Systematic exploration of halogen bond interactions with carbonyls.
  • Analysis of energetics, directionality, and geometry.

Main Results:

  • Characterization of carbonyl-halogen bond properties in various geometries.
  • Derivation of simple rules for exploiting these interactions.
  • Demonstration of halogen bonds' potential in medicinal chemistry.

Conclusions:

  • Carbonyl-halogen bonds can be effectively utilized in molecular design and scaffold decoration.
  • These interactions can expand the patentable chemical space for drug discovery.
  • The findings support the integration of halogen bonds into computational drug design tools.