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Molecular screening and docking analysis of LMTK3and AKT1 combined inhibitors

Loubna Allam1,2, Ghrifi Fatima1, Lakhlili Wiame1

  • 1Biotechnology Laboratory (Medbiotech), BioInova Research center, Rabat Medical and Pharmacy School, MedBiotech Center,Mohammed V University in Rabat, Rabat, 10000, Morroco.

Bioinformation
|June 22, 2019
PubMed

Insights

Computer-aided drug design identified novel AKT1 and LMTK3 inhibitors to combat drug resistance. These compounds show potential as therapeutic candidates for pain management and cancer treatment.

Area of Science:

  • Biochemistry
  • Pharmacology
  • Computational Chemistry

Background:

  • Abnormal activation of the AKT/mTOR signaling pathway and LMTK3 overexpression are key drivers of drug resistance.
  • Computer-aided drug design (CADD) offers a strategic approach to discover novel inhibitors for overcoming drug resistance.

Purpose of the Study:

  • To identify potential drug candidates targeting AKT1 and LMTK3 proteins implicated in drug resistance using CADD.
  • To develop a Quantitative Structure-Activity Relationship (QSAR) model for designing more potent AKT1 inhibitors.

Main Methods:

  • Virtual screening and molecular docking of AKT1 and LMTK3 proteins were performed using the Dockblaster server.
  • A QSAR study utilizing the Partial Least Squares method was conducted for AKT1 inhibitors.
  • ADME (Absorption, Distribution, Metabolism, and Excretion) predictions were performed to assess pharmacological activity.

Main Results:

  • Five compounds were identified as competitive AKT1-ATP inhibitors with enhanced biological activity (R2=0.8062, q2=0.6995).
  • Five compounds were selected as competitive ATP-inhibitors of LMTK3.
  • One identified compound inhibits both AKT1 and LMTK3 and is used in pain therapy.

Conclusions:

  • The study successfully identified potential drug candidates for AKT1 and LMTK3 using CADD and QSAR.
  • The identified inhibitors demonstrate promising pharmacological activity and potential for drug development.
  • These findings offer new therapeutic avenues for managing drug resistance and pain.
Keywords:
AKT1ATP-inhibitorsLMTK3QSARVirtual screening

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