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Exploration and evaluation of bioactive phytocompounds against BRCA proteins by in silico approach
H Prabhavathi1, K R Dasegowda2, K H Renukananda3
1Department of Studies & Research in Biotechnology, Tumkur University, Tumakuru, India.
Abstract:
The proteins encoded by the two major breast cancer genes (BRCA1 and BRCA2), ensure the stability of DNA and prevent uncontrolled cell growth; mutation of these genes is linked to the development of hereditary breast cancers. Exploration of human breast cancer inhibitors plays a vital role in the drug discovery process. In the current work, in silico studies were performed which involves a computational approach for the identification of active phytocompounds from the diverse set of medicinal plant products against the BRCA receptor. The in silico study through pharmacokinetics and pharmacodynamics properties shown promising outcomes for these phytocompounds data set as breast cancer inhibitors. It was observed that the compounds conformed to the Lipinski's rule of five and had good bioavailability. The drug-likeness model score and ADMET profile of the designed ligands also established their potential as a drug candidate. The docking study provided useful insights on potential target-lead interactions and indicated that the newly designed leads had a good binding affinity for BRCA targets. A pharmacophore model was built to explore the scaffolds for BRCA inhibitory activity. An effort is made to screen an inhibitor against BRCA targets by combining the use of ADMET, docking score, and pharmacophore model.Communicated by Ramaswamy H. Sarma.
Insights
This study identifies potential natural compounds as breast cancer inhibitors by using computational methods. These phytocompounds show promise for drug development targeting BRCA1 and BRCA2 genes.
Area of Science:
- Computational chemistry
- Medicinal chemistry
- Molecular biology
Background:
- BRCA1 and BRCA2 proteins are crucial for DNA stability and preventing uncontrolled cell growth.
- Mutations in BRCA1 and BRCA2 are linked to hereditary breast cancers.
- Identifying novel breast cancer inhibitors is vital for drug discovery.
Purpose of the Study:
- To computationally identify active phytocompounds from medicinal plants as potential inhibitors against BRCA receptors.
- To evaluate the drug-likeness and pharmacokinetic properties of these phytocompounds.
Main Methods:
- In silico studies including pharmacokinetics, pharmacodynamics, and ADMET profiling.
- Lipinski's rule of five adherence and drug-likeness scoring.
- Molecular docking and pharmacophore modeling against BRCA targets.
Main Results:
- Identified phytocompounds demonstrated favorable pharmacokinetic and pharmacodynamic properties.
- Compounds adhered to Lipinski's rule of five, indicating good bioavailability.
- Docking studies revealed strong binding affinity to BRCA targets, supported by ADMET and pharmacophore models.
Conclusions:
- The studied phytocompounds show significant potential as drug candidates for breast cancer inhibition.
- Computational approaches are effective in screening natural products for therapeutic targets.
- Further experimental validation is warranted for these promising breast cancer inhibitors.
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