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International Journal For Multidisciplinary Research
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Harnessing Insilico Techniques for Breakthroughs in Breast Cancer Drug Discovery
Author(s) | Sowmiya A., Kanitha Deepika S., Shivani K., Vigneshwaran R. |
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Country | India |
Abstract | Breast cancer is the most common and deadly cancer globally, with over 1.6 million new cases in 2010 and over 50,000 deaths annually. It is the leading cause of cancer-related fatalities worldwide and is characterized by various molecular subtypes. In India, the incidence is projected to surpass 90,000 cases in the near future. Insilico molecular docking is a computational technique that simulates interactions between nucleic acids and target molecules to validate the binding of potential aptamer candidates and identify specific binding sites. A total of 28 phytochemical constituents were screened using various software’s to identify drug-likeness and toxicity prediction. Molecular docking studies were performed between protein 4zzz and the phytochemical constituents and recorded. The top five compounds were selected based on their docking scores and e energy, with Berberine having the highest score of -9.80847 and e energy of -46.469. The study compared 28 phytochemical constituents with standard drugs Kaempferol and Quercetin, revealing five constituents with high docking scores and e energy. Berberine, ellagic acid, Hispidulin, Theaflavin, and Genkwanin were found to have good anti-cancer activity. Insilico studies identified berberine as a lead molecule for breast cancer, which can be used as a cocrystal for further studies. The anticancer activity of these compounds could be enhanced by adding substituents to the pharmacophore structure in the future. |
Keywords | Insilico molecular Docking, Breast cancer, Phytochemical constituents, Protein 4zzz |
Field | Medical / Pharmacy |
Published In | Volume 6, Issue 3, May-June 2024 |
Published On | 2024-06-30 |
Cite This | Harnessing Insilico Techniques for Breakthroughs in Breast Cancer Drug Discovery - Sowmiya A., Kanitha Deepika S., Shivani K., Vigneshwaran R. - IJFMR Volume 6, Issue 3, May-June 2024. DOI 10.36948/ijfmr.2024.v06i03.23676 |
DOI | https://doi.org/10.36948/ijfmr.2024.v06i03.23676 |
Short DOI | https://doi.org/gt3nh3 |
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E-ISSN 2582-2160
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IJFMR DOI prefix is
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