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Synthesis, molecular docking and biological evaluation of 1,2,4-oxadiazole based novel non-steroidal derivatives

Shubham Kumar1, Pankaj Wadhwa1

  • 1School of Pharmaceutical Sciences, Lovely Professional University, Jalandhar-Delhi G.T. Road, Phagwara, Punjab 144411, India.

Bioorganic Chemistry
|December 13, 2023
PubMed

Insights

New 3-phenyl-5-styryl-1,2,4-oxadiazole compounds show promise for prostate cancer treatment. Compound SP04 significantly reduced prostate cancer cell viability and inhibited androgen receptor, offering a potential alternative with fewer side effects.

Area of Science:

  • Medicinal Chemistry
  • Oncology
  • Drug Discovery

Background:

  • Prostate cancer is a leading cause of cancer death in men, with existing treatments having limitations like poor bioavailability and severe side effects.
  • There is a critical need for novel prostate cancer therapeutics with improved efficacy, bioavailability, and safety profiles.

Purpose of the Study:

  • To design, synthesize, and evaluate a novel series of 3-phenyl-5-styryl-1,2,4-oxadiazole derivatives as potential prostate cancer therapeutics.
  • To identify lead compounds with potent anti-cancer activity and favorable pharmacological properties.

Main Methods:

  • Synthesis and characterization of 25 novel 3-phenyl-5-styryl-1,2,4-oxadiazole compounds using NMR and mass spectroscopy.
  • In vitro evaluation of cytotoxicity using MTT assays on PC-3 prostate cancer cells.
  • Assessment of reactive oxygen species (ROS) production and androgen receptor (AR) inhibition.
  • Molecular docking studies and ADMET analysis for mechanism and pharmacokinetic profiling.

Main Results:

  • All synthesized compounds demonstrated dose-dependent inhibition of PC-3 cell viability.
  • Compounds SP04, SP16, and SP19 exhibited significant potency, with SP04 showing the highest activity (IC50 = 238.13 nM) and 89.99% inhibition.
  • SP04 effectively increased ROS production and dose-dependently decreased AR expression, consistent with its anti-cancer effects.
  • Docking studies supported AR interaction, and ADMET analysis indicated favorable drug-like properties.

Conclusions:

  • The novel 3-phenyl-5-styryl-1,2,4-oxadiazole scaffold is a promising platform for developing new prostate cancer treatments.
  • Compound SP04 is identified as a highly potent lead candidate with a promising mechanism of action involving ROS induction and AR inhibition.
  • Further investigation of SP04 and related analogs is warranted for their potential clinical application in prostate cancer therapy.
Keywords:
ADMETAndrogen receptorsDocking studiesNon-steroidal derivativesPC-3ROS

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