Insilico Molecular Docking and Pharmacokinetic Studies of Selected Phytochemicals With Estrogen and Progesterone Receptors as Anticancer Agent for Breast Cancer
Molecular docking and pharmacokinetic studies were carried out on 20 selected phytochemicals with estrogen and progesterone receptors and it was found that all the phytochemicals have strong binding energy and high number of interactions, Gabridin has the highest binding energy of -10.3kcal/mol and 12 numbers of various interactions when docked with estrogen receptor, while Quercetin has the highest binding energy of -9.6kcal/mol and about 14 numbers of various interactions when docked with progesterone receptor.
📌 3 Key Takeaways
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Objective & Hypothesis:Molecular docking and pharmacokinetic studies were carried out on 20 selected phytochemicals with estrogen and progesterone receptors and it was found that all the phytochemicals have strong binding energy and high number of interactions, Gabridin has the highest binding energy of -10.3kcal/mol and 12 numbers of various interactions when docked with estrogen receptor, while Quercetin has the highest binding energy of -9.6kcal/mol and about 14 numbers of various interactions when docked with progesterone receptor.
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Key Findings & Data:Molecular docking and pharmacokinetic studies were carried out on 20 selected phytochemicals with estrogen and progesterone receptors and it was found that all the phytochemicals have strong binding energy and high number of interactions, Gabridin has the highest binding energy of -10.3kcal/mol and 12 numbers of various interactions when docked with estrogen receptor, while Quercetin has the highest binding energy of -9.6kcal/mol and about 14 numbers of various interactions when docked with progesterone receptor.
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Conclusion & Impact:Pharmacokinetic study carried out showed that all the leading compound (Gabridin and Quaercetin) are in agreement with lipinski′s rule of 5 as they does not violate any of the rule, this shows that they will be readily bioavailable. considering the high binding affinity of these compounds and pharmacokinetic parameters, most of the phytochemicals used in this study can be used in designing a highly pontent anti breast cancer drug.
Molecular docking and pharmacokinetic studies were carried out on 20 selected phytochemicals with estrogen and progesterone receptors and it was found that all the phytochemicals have strong binding energy and high number of interactions, Gabridin has the highest binding energy of -10.3kcal/mol and 12 numbers of various interactions when docked with estrogen receptor, while Quercetin has the highest binding energy of -9.6kcal/mol and about 14 numbers of various interactions when docked with progesterone receptor. Pharmacokinetic study carried out showed that all the leading compound (Gabridin and Quaercetin) are in agreement with lipinski′s rule of 5 as they does not violate any of the rule, this shows that they will be readily bioavailable. considering the high binding affinity of these compounds and pharmacokinetic parameters, most of the phytochemicals used in this study can be used in designing a highly pontent anti breast cancer drug.
Ismail, S., Uzairu, A., Sagagi, B., Suleiman, M. S. (2018). Insilico Molecular Docking and Pharmacokinetic Studies of Selected Phytochemicals With Estrogen and Progesterone Receptors as Anticancer Agent for Breast Cancer. Journal of the Turkish Chemical Society Section A: Chemistry, Volume: 5 Issue: 3. https://doi.org/10.18596/jotcsa.449778
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