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Reverse Yeast Two-hybrid System to Identify Mammalian Nuclear Receptor Residues that Interact with Ligands and/or Antagonists
Published on: November 15, 2013
Virtual screening of antitumour phytochemical against peroxisome proliferators activated receptor proteins PPARs
Sana Riaz1, Mehboob Ahmed2, Shahida Hasnain3
1Department of Microbiology and Molecular Genetics, the Women University, Multan, Pakistan/ Department of Microbiology and Molecular Genetics, University of the Punjab, Quaid-e-Azam Campus, Lahore, Pakistan/ Section Animal Physiology and Neurobiology, Department of Biology, KU Leuven, Belgium.
Abstract:
Cancers are caused by the defects in apoptosis process which leads to uncontrolled proliferation, therefore, most attractive drug target discovery strategy is to find ligands which have the ability to activate or regulate the apoptotic machinery. Peroxisome-proliferator-activated receptors (PPARs) are nuclear hormone receptors their over expression is observed in many tumours and contributes to chemotherapy resistance. The goal of this study to scrutinized antitumor phytochemicals from Alysicarpus bupleurifolius, Piper nigrum and Plumeria obtuse and potential energy values render from interactions between active site residues and ligands. The potential phytochemicals with significant binding affinity are ursolic acid, cis-4-decenoic acid and p-coumaric acid respectively most effective compounds in high throughput virtual screening belongs to Plumeria obtuse against PPARs associated with tumour development and progression. This modern drug designing modeling in silico approach, therefore, identifies the potential leads against over expressed tumours.
Insights
This study identifies potential anti-cancer compounds from natural sources. Phytochemicals from Plumeria obtuse show promise in targeting Peroxisome-proliferator-activated receptors (PPARs) involved in tumor growth.
Area of Science:
- Pharmacology
- Biochemistry
- Computational Chemistry
Background:
- Cancer is linked to defective apoptosis, leading to uncontrolled cell proliferation.
- Overexpression of Peroxisome-proliferator-activated receptors (PPARs) is implicated in tumor development and chemotherapy resistance.
Purpose of the Study:
- To identify and evaluate antitumor phytochemicals from Alysicarpus bupleurifolius, Piper nigrum, and Plumeria obtuse.
- To assess the binding affinities of these phytochemicals with PPARs using in silico methods.
Main Methods:
- High-throughput virtual screening of phytochemicals against PPARs.
- In silico drug design modeling to predict ligand-receptor interactions and binding energies.
Main Results:
- Ursolic acid, cis-4-decenoic acid, and p-coumaric acid were identified as potential phytochemicals with significant binding affinity.
- Phytochemicals from Plumeria obtuse demonstrated the highest efficacy in virtual screening against PPARs.
Conclusions:
- Plumeria obtuse-derived compounds show significant potential as therapeutic leads for targeting PPARs in cancer.
- In silico drug design approaches can effectively identify novel anticancer agents from natural sources.
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