Related Experiment Video
Updated: Feb 3, 2026
Analysis of Apoptosis in Zebrafish Embryos by Whole-mount Immunofluorescence to Detect Activated Caspase 3
Published on: December 20, 2013
Molecular Docking Analysis of Caspase-3 Activators as Potential Anticancer Agents
Sushil K Kashaw1,2, Shivangi Agarwal1, Mitali Mishra1
1Department of Pharmaceutical Sciences, Dr. Harisingh Gour University (A Central University), Sagar (MP), India.
Introduction:
Caspase-3 plays a leading role in apoptosis and on activation, it cleaves many protein substrates in cells and causes cell death. Since many chemotherapeutics are known to induce apoptosis in cancer cells, promotion or activation of apoptosis via targeting apoptosis regulators has been suggested as a promising strategy for anticancer drug discovery. In this paper, we studied the interaction of 1,2,4-Oxadiazoles derivatives with anticancer drug target enzymes (PDB ID 3SRC).
Methods:
Molecular docking studies were performed on a series of 1,2,4-Oxadiazoles derivatives to find out molecular arrangement and spatial requirements for their binding potential for caspase-3 enzyme agonistic affinity to treat cancer. The Autodock 4.2 and GOLD 5.2 molecular modeling suites were used for the molecular docking analysis to provide information regarding important drug receptor interaction.
Results And Conclusion:
Both suites explained the spatial disposition of the drug with the active amino acid in the ligand binding domain of the enzyme. The amino acid asparagine 273 (ASN 273) of target has shown hydrogen bond interaction with the top ranked ligand.
Insights
This study explored 1,2,4-Oxadiazoles derivatives as potential anticancer drugs targeting caspase-3. Molecular docking revealed specific interactions, highlighting asparagine 273 as a key binding site for drug development.
Area of Science:
- Medicinal Chemistry
- Computational Biology
- Drug Discovery
Background:
- Caspase-3 is a key enzyme in apoptosis, making it a target for cancer therapy.
- Targeting apoptosis regulators is a promising strategy for anticancer drug discovery.
- 1,2,4-Oxadiazoles derivatives were investigated for their interaction with caspase-3.
Purpose of the Study:
- To investigate the binding potential of 1,2,4-Oxadiazoles derivatives with caspase-3.
- To understand the molecular interactions for designing novel anticancer agents.
Main Methods:
- Molecular docking studies using Autodock 4.2 and GOLD 5.2.
- Analysis of spatial arrangement and binding requirements for caspase-3 agonistic affinity.
Main Results:
- Docking studies elucidated the spatial disposition of ligands within the caspase-3 active site.
- Hydrogen bond interactions were observed between the top-ranked ligand and asparagine 273 (ASN 273).
Conclusions:
- The study identified key interactions between 1,2,4-Oxadiazoles and caspase-3.
- Asparagine 273 is crucial for ligand binding, offering insights for developing new cancer therapeutics.
More Related Videos
06:03Use of Viral Entry Assays and Molecular Docking Analysis for the Identification of Antiviral Candidates against Coxsackievirus A16
Published on: July 15, 2019
08:41Caspase-3 Activity in the Rat Amygdala Measured by Spectrofluorometry After Myocardial Infarction
Published on: January 12, 2016
Related Concept Videos
01:24Caspases
01:11ortho–para-Directing Activators: –CH3, –OH, –NH2, –OCH3
01:10Thermodynamics: Chemical Potential and Activity
The thermodynamic equilibrium constant is more accurately defined in terms of activity rather than concentration.
03:07Kinetic Molecular Theory: Molecular Velocities, Temperature, and Kinetic Energy
02:00Molecular Models
03:37Molecular Shape and Polarity