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Molecular docking analysis of KRAS inhibitors for cancer management

Israa J Hakeem1, Fatmah Hazza Alsharif2, Majidah Aljadani3

  • 1Department of Biochemistry, College of Science, University of Jeddah, Jeddah, Saudi Arabia.

Bioinformation
|October 12, 2023
PubMed

Insights

Researchers screened 530 natural compounds against the KRAS protein, a key target in cancer treatment. Four compounds showed high affinity, suggesting potential for new cancer therapies targeting KRAS signaling.

Area of Science:

  • Oncology
  • Computational Chemistry
  • Drug Discovery

Background:

  • Aberrant signaling by oncogenic RAS proteins drives most human tumors.
  • KRAS, a prominent RAS family member, is a critical target in various lethal malignancies.
  • KRAS protein regulates essential cellular processes including growth, differentiation, and apoptosis.

Purpose of the Study:

  • To identify potential natural compounds for cancer treatment by targeting KRAS.
  • To perform in silico screening of a library of natural compounds against the KRAS protein.

Main Methods:

  • In silico screening of 530 natural compounds against the KRAS protein.
  • Virtual screening and visual inspection of compound-protein interactions.
  • Assessment of binding affinity using computational methods.

Main Results:

  • Four compounds (ZINC32502206, ZINC98363763, ZINC85645815, ZINC98364259) exhibited strong binding affinities to KRAS (-10.50, -10.01, -9.80, -9.70 kcal/mol).
  • These affinities surpassed that of the control compound AMG 510 (-9.10 kcal/mol).
  • The identified compounds effectively interacted with key residues in the KRAS active site.

Conclusions:

  • The identified natural compounds demonstrate significant potential for KRAS-targeted cancer therapy.
  • These compounds may serve as a basis for developing novel anti-cancer drugs.
  • Further investigation into these compounds could lead to new treatment strategies for KRAS-driven cancers.
Keywords:
CancerKRASinhibitorsnatural compoundsvirtual screening

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