ArticleMolecules (Basel, Switzerland)2019
The Significance of Halogen Bonding in Ligand-Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D
Article in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Parallels between the chloro and methoxy groups for potency optimization.RSC medicinal chemistry · 2026Article
- The Pivotal Distinction between Antagonists' and Agonists' Binding into Dopamine D4 Receptor-MD and FMO/PIEDA Studies.International journal of molecular sciences · 2024Article
- Benzimidazole-Triazole Hybrids as Antimicrobial and Antiviral Agents: A Systematic Review.Antibiotics (Basel, Switzerland) · 2023Review
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Authors and funding
3 authors.
Funding
Abstract
Recently, a computational approach combining a structure-activity relationship library containing pairs of halogenated ligands and their corresponding unsubstituted ligands (called XSAR) with QM-based molecular docking and binding free energy calculations was developed and used to search for amino acids frequently targeted by halogen bonding, also known as XB hot spots. However, the analysis of ligand-receptor complexes with halogen bonds obtained by molecular docking provides a limited ability to study the role and significance of halogen bonding in biological systems. Thus, a set of molecular dynamics simulations for the dopamine D
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Registered trials
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