ArticleJournal of chemical information and modeling2020
Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design.
Article in Journal of chemical information and modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- Functionalized Fluorescein for Rapid and Colorimetric Assay of Pirimicarb via Halogen and Hydrogen Bonding Synergistic Effect.Molecules (Basel, Switzerland) · 2026Article
- Parallels between the chloro and methoxy groups for potency optimization.RSC medicinal chemistry · 2026Article
- In silico pharmacological analysis of Tinospora cordifolia compounds targeting African swine fever virus B175L.PloS one · 2026Article
- Hidden Interactions: Quantum Perspectives in Drug Design.Methods in molecular biology (Clifton, N.J.) · 2026Review
- Halogen bonds between ligands and proteins: Can we use them in validation?Protein science : a publication of the Protein Society · 2025Article
- Research Progress on the Structure-activity Relationship and Mechanism of Flavonoid Derivatives in the Treatment of Lung Cancer.Molecules (Basel, Switzerland) · 2025Review
- Theoretical study of the nature of σ-hole regium bond between CuX/AgX/AuX and pyridine.Journal of molecular modeling · 2025Article
- What is the Exchange Repulsion Energy? Insight by Partitioning into Physically Meaningful Contributions.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- AnFrontiers in pharmacology · 2025Article
- In silico identification of novel ligands targeting stress-related human FKBP5 protein in mental disorders.PloS one · 2025Article
- Quantification of Anisotropy in Exchange and Dispersion Interactions: A Simple Model for Physics-Based Force Fields.The journal of physical chemistry letters · 2024Article
- Synthesis and Anti-gastric Cancer Activity by Targeting FGFR1 Pathway of Novel Asymmetric Bis-chalcone Compounds.Current medicinal chemistry · 2024Article
- Relation between Halogen Bond Strength and IR and NMR Spectroscopic Markers.Molecules (Basel, Switzerland) · 2023Article
- The Realm of Unconventional Noncovalent Interactions in Proteins: Their Significance in Structure and Function.ACS omega · 2023Review
- Regium-π Bonds Involving Nucleobases: Theoretical Study and Biological Implications.Inorganic chemistry · 2023Article
- Charge Assisted S/Se Chalcogen Bonds in SAM Riboswitches: A Combined PDB andACS chemical biology · 2021Article
- Spodium Bonds in Biological Systems: Expanding the Role of Zn in Protein Structure and Function.Journal of chemical information and modeling · 2021Article
- Nature of Alkali- and Coinage-Metal Bonds versus Hydrogen Bonds.Chemistry, an Asian journal · 2021Article
- The CRSC advances · 2020Article
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Halogen bonds are highly important in medicinal chemistry as halogenation of drugs, generally, improves both selectivity and efficacy toward protein active sites. However, accurate modeling of halogen bond interactions remains a challenge, since a thorough theoretical investigation of the bonding mechanism, focusing on the realistic complexity of drug-receptor systems, is lacking. Our systematic quantum-chemical study on ligand/peptide-like systems reveals that halogen bonding is driven by the same bonding interactions as hydrogen bonding. Besides the electrostatic and the dispersion interactions, our bonding analyses, based on quantitative Kohn-Sham molecular orbital theory together with energy decomposition analysis, reveal that donor-acceptor interactions and steric repulsion between the occupied orbitals of the halogenated ligand and the protein need to be considered more carefully within the drug design process.
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