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Related Concept Videos

Transducer Mechanism: G Protein–Coupled Receptors01:30

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G Protein–Coupled Receptors (GPCRs) are membrane-bound receptors that transiently associate with heterotrimeric G proteins and induce an appropriate response to various stimuli. GPCRs regulate critical physiological pathways and are excellent drug targets for treating diseases such as diabetes, cancer, obesity, depression, or Alzheimer's. Nearly 35% of approved drugs implement their therapeutic effects by selectively interacting with specific GPCRs.
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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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G Protein-coupled Receptors01:15

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G Protein-Coupled Receptors or GPCRs are membrane-bound receptors that transiently associate with heterotrimeric G proteins and induce an appropriate response to sensory stimuli such as light, odors, hormones, cytokines, or neurotransmitters.
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GPCR Desensitization01:12

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G protein-coupled receptor (GPCR) signaling plays a crucial role in cell functioning. GPCR desensitization is an equally essential process. It allows cells to respond to changing environments and regain sensitivity to new stimuli while preventing unnecessary stimulation when no longer needed. Prolonged exposure to stimuli leads to GPCR desensitization. It involves blocking the receptors from binding and activating additional G proteins. This inhibits activation of downstream effectors, thereby...
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G-protein Coupled Receptors01:21

G-protein Coupled Receptors

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G-protein coupled receptors are ligand binding receptors that indirectly affect changes in the cell. The actual receptor is a single polypeptide that transverses the cell membrane seven times creating intracellular and extracellular loops. The extracellular loops create a ligand specific pocket which binds to neurotransmitters or hormones. The intracellular loops holds onto the G-protein.
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GPCRs Regulate Adenylyl Cylase Activity01:09

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Some GPCRs transmit signals through adenylyl cyclase (AC), a transmembrane enzyme. AC helps synthesize second messenger cyclic adenosine monophosphate (cAMP). AC catalyzes cyclization reaction and converts ATP to cAMP by releasing a pyrophosphate. The pyrophosphate is further hydrolyzed to phosphate by the enzyme pyrophosphatase, which drives cAMP synthesis to completion. However, cAMP is rapidly degraded to 5′ AMP by the enzymes phosphodiesterase (PDE), preventing overstimulation of...
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Advances in Computational Techniques to Study GPCR-Ligand Recognition.

Antonella Ciancetta1, Davide Sabbadin1, Stephanie Federico2

  • 1Molecular Modeling Section (MMS), Dipartimento di Scienze del Farmaco, Università Padova, via Marzolo 5, I-35131 Padova, Italy.

Trends in Pharmacological Sciences
|November 6, 2015
PubMed
Summary
This summary is machine-generated.

Recent advances in molecular modeling and graphics processing units (GPUs) enable feasible simulations of G-protein-coupled receptors (GPCRs). This review surveys structure-based drug design, focusing on ligand recognition in class A GPCRs using membrane molecular dynamics (MD) simulations.

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Genetically-encoded Molecular Probes to Study G Protein-coupled Receptors
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Area of Science:

  • Biochemistry
  • Computational Biology
  • Pharmacology

Background:

  • G-protein-coupled receptors (GPCRs) are critical drug targets, with structural insights gained from X-ray crystallography.
  • Advances in protein engineering and computational algorithms are transforming GPCR research.

Purpose of the Study:

  • To review recent progress in structure-based drug design for GPCRs.
  • To highlight the application of membrane molecular dynamics (MD) simulations in understanding ligand recognition.

Main Methods:

  • Utilizing graphics processing units (GPUs) for enhanced computational power.
  • Employing membrane molecular dynamics (MD) simulations in explicit lipid-water environments.
  • Focusing on class A GPCRs and their ligand interactions.

Main Results:

  • Feasible simulation of GPCRs in realistic membrane environments is now achievable.
  • MD simulations provide detailed insights into the ligand recognition process.
  • Structure-based drug design approaches are significantly advanced by these computational methods.

Conclusions:

  • Computational simulations, particularly MD, are revolutionizing GPCR drug discovery.
  • Understanding ligand recognition through simulation aids in the design of novel therapeutics.
  • The integration of advanced algorithms and hardware accelerates GPCR research.