In Silico Design of Novel Bioactive Molecules to Treat Breast Cancer with Uvaria Chamae Derivatives: A Computational Approach

Omobolaji Odunowo

doi:doi:10.11648/j.stpp.20250901.14

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In Silico Design of Novel Bioactive Molecules to Treat Breast Cancer with Uvaria Chamae Derivatives: A Computational Approach

Omobolaji Odunowo^*

Published in Science, Technology & Public Policy (Volume 9, Issue 1)

Received: 13 March 2025 Accepted: 25 March 2025 Published: 17 April 2025

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Abstract

Breast cancer, which causes abnormal growth in breast tissue and can spread to other parts of the body, is difficult to treat due to the detrimental effects of traditional treatments such as radiation, chemotherapy, and surgery. Uvaria chamae a plant from the Annonaceae family, has antioxidant and antiproliferative characteristics, making it an alternative herbal treatment for cancer. The study aims to assess the bioactivity of Uvaria chamae leaf chemicals against the human placental aromatase in the breast cancer signaling pathway using a protein-ligand networking approach and molecular docking analysis. Bioactive Uvaria chamae compounds were downloaded from PubChem, examined for similarity using SWISS ADME, anticancer potential using PASSOnline, docked using PyRX, visualized with Biovia Discovery Studio, and tested for ADMET using pkCSM. Uvaria chamae leaves contain bioactive substances such as Apigenin, Diphenylcarbazide, Enamine, Naringin, Obovatin, Rutin trihydrate and Quercetin which have been shown to inhibit human placental aromatase proteins linked to breast cancer. Rutin trihydrate is a bioactive molecule that has a higher binding affinity than Exemestane which is used as reference drugs. The In silico analysis, drug likeness analysis, absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluation suggest that Rutin trihydrate, Quercetin and Apigenin derivatives from Uvaria chamae is a promising human placental aromatase inhibitor for breast cancer, with a binding affinity of -9.2, -8.0, and -8.0 kcal/mol compared to Exemestane (-7.5 kcal/mol). Considering the results of molecular docking, drug likeness analysis, absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluation, it can be concluded that Rutin trihydrate Quercetin and Apigenin derivatives hold promise as potent inhibitors for the treatment of breast cancer.

Published in	Science, Technology & Public Policy (Volume 9, Issue 1)
DOI	10.11648/j.stpp.20250901.14
Page(s)	36-46
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2025. Published by Science Publishing Group

Keywords

Molecular Docking, Uvaria Chamae, Breast Cancer, Drug Development, Pharmacokinetic, In silico Design, ADMET, Human Placental Aromatase

References

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APA Style

Odunowo, O. (2025). In Silico Design of Novel Bioactive Molecules to Treat Breast Cancer with Uvaria Chamae Derivatives: A Computational Approach. Science, Technology & Public Policy, 9(1), 36-46. https://doi.org/10.11648/j.stpp.20250901.14

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ACS Style

Odunowo, O. In Silico Design of Novel Bioactive Molecules to Treat Breast Cancer with Uvaria Chamae Derivatives: A Computational Approach. Sci. Technol. Public Policy 2025, 9(1), 36-46. doi: 10.11648/j.stpp.20250901.14

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AMA Style

Odunowo O. In Silico Design of Novel Bioactive Molecules to Treat Breast Cancer with Uvaria Chamae Derivatives: A Computational Approach. Sci Technol Public Policy. 2025;9(1):36-46. doi: 10.11648/j.stpp.20250901.14

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@article{10.11648/j.stpp.20250901.14,
  author = {Omobolaji Odunowo},
  title = {In Silico Design of Novel Bioactive Molecules to Treat Breast Cancer with Uvaria Chamae Derivatives: A Computational Approach
},
  journal = {Science, Technology & Public Policy},
  volume = {9},
  number = {1},
  pages = {36-46},
  doi = {10.11648/j.stpp.20250901.14},
  url = {https://doi.org/10.11648/j.stpp.20250901.14},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.stpp.20250901.14},
  abstract = {Breast cancer, which causes abnormal growth in breast tissue and can spread to other parts of the body, is difficult to treat due to the detrimental effects of traditional treatments such as radiation, chemotherapy, and surgery. Uvaria chamae a plant from the Annonaceae family, has antioxidant and antiproliferative characteristics, making it an alternative herbal treatment for cancer. The study aims to assess the bioactivity of Uvaria chamae leaf chemicals against the human placental aromatase in the breast cancer signaling pathway using a protein-ligand networking approach and molecular docking analysis. Bioactive Uvaria chamae compounds were downloaded from PubChem, examined for similarity using SWISS ADME, anticancer potential using PASSOnline, docked using PyRX, visualized with Biovia Discovery Studio, and tested for ADMET using pkCSM. Uvaria chamae leaves contain bioactive substances such as Apigenin, Diphenylcarbazide, Enamine, Naringin, Obovatin, Rutin trihydrate and Quercetin which have been shown to inhibit human placental aromatase proteins linked to breast cancer. Rutin trihydrate is a bioactive molecule that has a higher binding affinity than Exemestane which is used as reference drugs. The In silico analysis, drug likeness analysis, absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluation suggest that Rutin trihydrate, Quercetin and Apigenin derivatives from Uvaria chamae is a promising human placental aromatase inhibitor for breast cancer, with a binding affinity of -9.2, -8.0, and -8.0 kcal/mol compared to Exemestane (-7.5 kcal/mol). Considering the results of molecular docking, drug likeness analysis, absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluation, it can be concluded that Rutin trihydrate Quercetin and Apigenin derivatives hold promise as potent inhibitors for the treatment of breast cancer.
},
 year = {2025}
}

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TY  - JOUR
T1  - In Silico Design of Novel Bioactive Molecules to Treat Breast Cancer with Uvaria Chamae Derivatives: A Computational Approach

AU  - Omobolaji Odunowo
Y1  - 2025/04/17
PY  - 2025
N1  - https://doi.org/10.11648/j.stpp.20250901.14
DO  - 10.11648/j.stpp.20250901.14
T2  - Science, Technology & Public Policy
JF  - Science, Technology & Public Policy
JO  - Science, Technology & Public Policy
SP  - 36
EP  - 46
PB  - Science Publishing Group
SN  - 2640-4621
UR  - https://doi.org/10.11648/j.stpp.20250901.14
AB  - Breast cancer, which causes abnormal growth in breast tissue and can spread to other parts of the body, is difficult to treat due to the detrimental effects of traditional treatments such as radiation, chemotherapy, and surgery. Uvaria chamae a plant from the Annonaceae family, has antioxidant and antiproliferative characteristics, making it an alternative herbal treatment for cancer. The study aims to assess the bioactivity of Uvaria chamae leaf chemicals against the human placental aromatase in the breast cancer signaling pathway using a protein-ligand networking approach and molecular docking analysis. Bioactive Uvaria chamae compounds were downloaded from PubChem, examined for similarity using SWISS ADME, anticancer potential using PASSOnline, docked using PyRX, visualized with Biovia Discovery Studio, and tested for ADMET using pkCSM. Uvaria chamae leaves contain bioactive substances such as Apigenin, Diphenylcarbazide, Enamine, Naringin, Obovatin, Rutin trihydrate and Quercetin which have been shown to inhibit human placental aromatase proteins linked to breast cancer. Rutin trihydrate is a bioactive molecule that has a higher binding affinity than Exemestane which is used as reference drugs. The In silico analysis, drug likeness analysis, absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluation suggest that Rutin trihydrate, Quercetin and Apigenin derivatives from Uvaria chamae is a promising human placental aromatase inhibitor for breast cancer, with a binding affinity of -9.2, -8.0, and -8.0 kcal/mol compared to Exemestane (-7.5 kcal/mol). Considering the results of molecular docking, drug likeness analysis, absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluation, it can be concluded that Rutin trihydrate Quercetin and Apigenin derivatives hold promise as potent inhibitors for the treatment of breast cancer.

VL  - 9
IS  - 1
ER  -

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Omobolaji Odunowo

College of Information, Information Science, University of North Texas, Denton, United States

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http://orcid.org/0009-0006-7553-6987

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APA Style

Odunowo, O. (2025). In Silico Design of Novel Bioactive Molecules to Treat Breast Cancer with Uvaria Chamae Derivatives: A Computational Approach. Science, Technology & Public Policy, 9(1), 36-46. https://doi.org/10.11648/j.stpp.20250901.14

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ACS Style

Odunowo, O. In Silico Design of Novel Bioactive Molecules to Treat Breast Cancer with Uvaria Chamae Derivatives: A Computational Approach. Sci. Technol. Public Policy 2025, 9(1), 36-46. doi: 10.11648/j.stpp.20250901.14

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AMA Style

Odunowo O. In Silico Design of Novel Bioactive Molecules to Treat Breast Cancer with Uvaria Chamae Derivatives: A Computational Approach. Sci Technol Public Policy. 2025;9(1):36-46. doi: 10.11648/j.stpp.20250901.14

Copy | Download

@article{10.11648/j.stpp.20250901.14,
  author = {Omobolaji Odunowo},
  title = {In Silico Design of Novel Bioactive Molecules to Treat Breast Cancer with Uvaria Chamae Derivatives: A Computational Approach
},
  journal = {Science, Technology & Public Policy},
  volume = {9},
  number = {1},
  pages = {36-46},
  doi = {10.11648/j.stpp.20250901.14},
  url = {https://doi.org/10.11648/j.stpp.20250901.14},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.stpp.20250901.14},
  abstract = {Breast cancer, which causes abnormal growth in breast tissue and can spread to other parts of the body, is difficult to treat due to the detrimental effects of traditional treatments such as radiation, chemotherapy, and surgery. Uvaria chamae a plant from the Annonaceae family, has antioxidant and antiproliferative characteristics, making it an alternative herbal treatment for cancer. The study aims to assess the bioactivity of Uvaria chamae leaf chemicals against the human placental aromatase in the breast cancer signaling pathway using a protein-ligand networking approach and molecular docking analysis. Bioactive Uvaria chamae compounds were downloaded from PubChem, examined for similarity using SWISS ADME, anticancer potential using PASSOnline, docked using PyRX, visualized with Biovia Discovery Studio, and tested for ADMET using pkCSM. Uvaria chamae leaves contain bioactive substances such as Apigenin, Diphenylcarbazide, Enamine, Naringin, Obovatin, Rutin trihydrate and Quercetin which have been shown to inhibit human placental aromatase proteins linked to breast cancer. Rutin trihydrate is a bioactive molecule that has a higher binding affinity than Exemestane which is used as reference drugs. The In silico analysis, drug likeness analysis, absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluation suggest that Rutin trihydrate, Quercetin and Apigenin derivatives from Uvaria chamae is a promising human placental aromatase inhibitor for breast cancer, with a binding affinity of -9.2, -8.0, and -8.0 kcal/mol compared to Exemestane (-7.5 kcal/mol). Considering the results of molecular docking, drug likeness analysis, absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluation, it can be concluded that Rutin trihydrate Quercetin and Apigenin derivatives hold promise as potent inhibitors for the treatment of breast cancer.
},
 year = {2025}
}

Copy | Download

TY  - JOUR
T1  - In Silico Design of Novel Bioactive Molecules to Treat Breast Cancer with Uvaria Chamae Derivatives: A Computational Approach

AU  - Omobolaji Odunowo
Y1  - 2025/04/17
PY  - 2025
N1  - https://doi.org/10.11648/j.stpp.20250901.14
DO  - 10.11648/j.stpp.20250901.14
T2  - Science, Technology & Public Policy
JF  - Science, Technology & Public Policy
JO  - Science, Technology & Public Policy
SP  - 36
EP  - 46
PB  - Science Publishing Group
SN  - 2640-4621
UR  - https://doi.org/10.11648/j.stpp.20250901.14
AB  - Breast cancer, which causes abnormal growth in breast tissue and can spread to other parts of the body, is difficult to treat due to the detrimental effects of traditional treatments such as radiation, chemotherapy, and surgery. Uvaria chamae a plant from the Annonaceae family, has antioxidant and antiproliferative characteristics, making it an alternative herbal treatment for cancer. The study aims to assess the bioactivity of Uvaria chamae leaf chemicals against the human placental aromatase in the breast cancer signaling pathway using a protein-ligand networking approach and molecular docking analysis. Bioactive Uvaria chamae compounds were downloaded from PubChem, examined for similarity using SWISS ADME, anticancer potential using PASSOnline, docked using PyRX, visualized with Biovia Discovery Studio, and tested for ADMET using pkCSM. Uvaria chamae leaves contain bioactive substances such as Apigenin, Diphenylcarbazide, Enamine, Naringin, Obovatin, Rutin trihydrate and Quercetin which have been shown to inhibit human placental aromatase proteins linked to breast cancer. Rutin trihydrate is a bioactive molecule that has a higher binding affinity than Exemestane which is used as reference drugs. The In silico analysis, drug likeness analysis, absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluation suggest that Rutin trihydrate, Quercetin and Apigenin derivatives from Uvaria chamae is a promising human placental aromatase inhibitor for breast cancer, with a binding affinity of -9.2, -8.0, and -8.0 kcal/mol compared to Exemestane (-7.5 kcal/mol). Considering the results of molecular docking, drug likeness analysis, absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluation, it can be concluded that Rutin trihydrate Quercetin and Apigenin derivatives hold promise as potent inhibitors for the treatment of breast cancer.

VL  - 9
IS  - 1
ER  -

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