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Current Computer-Aided Drug Design


ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

Research Article

Molecular Docking Analysis of Caspase-3 Activators as Potential Anticancer Agents

Author(s): Sushil K. Kashaw*, Shivangi Agarwal, Mitali Mishra, Samaresh Sau and Arun K. Iyer

Volume 15 , Issue 1 , 2019

Page: [55 - 66] Pages: 12

DOI: 10.2174/1573409914666181015150731

Price: $65


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.

Keywords: Molecular docking, caspase, anti-cancer, binding affinity, Autodock 4.2, asparagine.

Graphical Abstract
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