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Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
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Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors

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Molecular docking, ADMET and molecular dynamics simulation revealed metralindole as a multitargeted inhibitor for

I Al-Dhuayan1, N K ALaqeel1

  • 1Imam Abdulrahman Bin Faisal University, College of Science, Department of Biology, Dammam, Saudi Arabia.

Brazilian Journal of Biology = Revista Brasleira De Biologia
|April 19, 2023
PubMed

Insights

This study identified Metralindole as a potential lung cancer treatment. In-silico analysis shows this experimental compound effectively inhibits key targets, suggesting it could be a novel therapy for non-small cell lung cancer.

Area of Science:

  • Oncology
  • Computational Chemistry
  • Drug Discovery

Background:

  • Lung cancer is a leading cause of cancer death globally, with non-small cell lung cancer (NSCLC) accounting for the majority of cases.
  • Advanced stage diagnosis and limited survival rates for NSCLC necessitate novel therapeutic strategies.
  • Understanding molecular targets is crucial for developing more effective lung cancer treatments.

Purpose of the Study:

  • To identify novel inhibitors for key molecular targets in non-small cell lung cancer (NSCLC).
  • To screen a large compound library for potential therapeutic agents against specific lung cancer targets.
  • To evaluate the efficacy and safety of identified compounds using computational methods.

Main Methods:

  • In-silico screening of 155,888 compounds from the DrugBank library against human cyclin-dependent kinase-2 and Human Protein Kinase CK2 Holoenzyme.
  • Molecular docking simulations to assess binding affinity and interactions.
  • ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) prediction for pharmacokinetic properties.
  • 100ns molecular dynamics simulations to confirm compound stability and interaction patterns.

Main Results:

  • Metralindole (2-(2-methyl-5-nitroimidazole-1-yl) ethanol) was identified as a potent inhibitor.
  • Metralindole exhibited high docking scores (-5.159 Kcal/mol and -5.99 Kcal/mol) with target proteins.
  • Favorable ADMET results indicated excellent bioavailability, solubility, and no predicted toxicity.
  • Molecular dynamics simulations confirmed the stability and consistent interaction of Metralindole.

Conclusions:

  • Metralindole demonstrates significant potential as an effective therapeutic agent for lung cancer based on in-silico studies.
  • The compound's stability, binding affinity, and favorable pharmacokinetic profile suggest it warrants further investigation.
  • Experimental validation is essential to confirm Metralindole's efficacy and safety as a lung cancer treatment.

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