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Related Concept Videos

Metal-Ligand Bonds02:51

Metal-Ligand Bonds

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The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
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Ligand Binding Sites02:40

Ligand Binding Sites

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Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
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Halogens03:01

Halogens

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Group 17 elements, known as halogens, are nonmetals. At room temperature, fluorine and chlorine are gases, bromine is a liquid, and iodine a solid. Astatine is a highly unstable radioactive element, so currently, most of its properties are unknown due to its short half-life. Tennessine is a synthetic element also predicted to be in this group. 
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Drug-Receptor Bonds01:25

Drug-Receptor Bonds

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Drug-receptor bonds are formed through various chemical forces when drugs interact with target cells. Covalent bonds, strong and irreversible, are exemplified by DNA-alkylating anticancer agents that inhibit cell division. However, such irreversible drug binding lacks selectivity and can modify the DNA of the surrounding healthy cells. Covalent binding often contributes to tissue toxicity, as seen with chloroform and paracetamol metabolites binding to the liver, causing hepatotoxicity.
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Drug-Receptor Interactions01:29

Drug-Receptor Interactions

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Drug-receptor interaction describes the binding of receptors by drugs, but not all drug-receptor interactions result in activation and tissue response. For instance, the binding of agonists activates the receptor to generate a cellular reaction, while antagonists bind to receptors without causing their activation.
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Ligand Binding and Linkage00:49

Ligand Binding and Linkage

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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
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Exploring Halogen Bonds in 5-Hydroxytryptamine 2B Receptor-Ligand Interactions.

Yu Zhou1, Yuanxun Wang2,1, Pengfei Li1

  • 1National Institute of Biological Sciences, Beijing 102206, China.

ACS Medicinal Chemistry Letters
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Researchers explored halogen bonding interactions between a compound and the 5-hydroxytryptamine 2B (5-HT2B) receptor. This led to the rational design of new ligands with improved potency.

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Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Pharmacology

Background:

  • Halogen bonding is an underutilized non-covalent interaction in drug design.
  • The 5-hydroxytryptamine 2B (5-HT2B) receptor is a target for various therapeutic applications.
  • Understanding ligand-receptor interactions is crucial for optimizing drug efficacy.

Purpose of the Study:

  • To predict and validate halogen bonding interactions between compound 2 and the 5-HT2B receptor.
  • To develop a computational protocol for designing halogen bonding interactions in drug discovery.
  • To optimize 5-HT2B ligands through rational design of halogen bonding.

Main Methods:

  • Structure-activity relationship (SAR) analysis.
  • Molecular dynamics (MD) simulations.
  • Physics-based computational protocol development.
  • Synthesis and in vitro/in vivo evaluation of halogen-substituted analogues.

Main Results:

  • Predicted and systematically assessed halogen bonding between compound 2 and the 5-HT2B receptor.
  • Developed a computational protocol enabling the identification of novel halogen bonds.
  • Facilitated rational design of halogen bonding for ligand optimization.
  • Synthesized analogues of doxepin exhibiting enhanced in vitro and in vivo potency.

Conclusions:

  • Halogen bonding can be effectively "designed in" for 5-HT2B receptor ligands.
  • The developed computational approach aids in identifying and optimizing halogen bonding interactions.
  • This strategy leads to the development of more potent drug candidates.