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The Brain Exposure Efficiency (BEE) Score.

Mayuri Gupta1, Thomas Bogdanowicz1, Mark A Reed1

  • 1Krembil Research Institute , University Health Network , 60 Leonard Avenue , Toronto , Ontario M5T 2S8 , Canada.

ACS Chemical Neuroscience
|December 10, 2019
PubMed
Summary
This summary is machine-generated.

A new computational tool, the Brain Exposure Efficiency Score (BEE), predicts how well drugs cross the blood-brain barrier (BBB). This algorithm aids in designing new neurological therapeutics by estimating molecular brain penetration.

Keywords:
BCRPBlood-brain barrierKp,uuOCT1OCT2P-gPefflux and influx transportmolecular dockingquantitative structure−activity relationshipunbound brain concentration

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Area of Science:

  • Pharmacology
  • Computational Chemistry
  • Neuroscience

Background:

  • The blood-brain barrier (BBB) restricts central nervous system (CNS) drug entry.
  • Predicting drug penetration of the BBB is crucial for neurological drug design.
  • Existing computational methods may not fully account for active transport mechanisms.

Purpose of the Study:

  • To introduce a novel prediction algorithm, the Brain Exposure Efficiency Score (BEE).
  • To incorporate the influence of trans-BBB influx and efflux transporters into brain penetrance predictions.
  • To provide a user-friendly tool for optimizing brain penetrance strategies in early-stage drug discovery.

Main Methods:

  • Developed the BEE algorithm using quantitative structure-activity relationships (QSARs).
  • Utilized molecular modeling studies on known transporter proteins and their ligands.
  • Incorporated key brain penetrance parameters: steady-state unbound brain-to-plasma ratio (Kp,uu) and dose-normalized unbound brain concentration (Cu,b).

Main Results:

  • The BEE algorithm effectively predicts molecular brain penetration.
  • The algorithm considers the role of active transporters in drug permeation across the BBB.
  • The developed algorithms form the basis of an open-source calculator.

Conclusions:

  • The BEE score offers a valuable metric for assessing drug brain exposure.
  • This tool can significantly assist in the optimization of small molecule therapeutics targeting the CNS.
  • The open-source calculator facilitates early-phase molecular design for improved brain penetrance.