Integrated Network Ethnopharmacology, Molecular Docking, and ADMET Analysis Strategy for Exploring the Anti-Breast Cancer Activity of Ayurvedic Botanicals Targeting the Progesterone Receptor

Announcing a new article publication for BIO Integration journal.  In women, breast cancer is currently among the most common cancers and the second major cause of cancer-related mortality. One therapeutic target for breast cancer is the progesterone receptor (PR), which can be inhibited by specific PR modulators.

Current anti-cancer medications have adverse effects. Consequently, an urgent need exists to identify less hazardous, more effective medicines with few to no adverse effects. One strategy uses ancient herbal remedies to create medications derived from nature. The authors of this article used data from the Dr. Duke, IMPPAT, PubChem, Binding DB, UniProt, and DisGeNET databases to construct a network in Cytoscape 3.10.0. Through a polypharmacology approach, bioactives with similarity indices greater than 0.6 were screened and docked with the PR. The top ten ligands with good docking scores were further subjected to interaction analysis in AutoDock v.4.2 software. ADMET properties of the phytochemicals were further analysed.

Procurcumenol and alpha-turmerone exhibited superior interactions with PR, with binding affinities of −7.85 kcal/mol. All compounds met Lipinski’s rule of five and were effective ligands for the PR according to ADMET data analysis. The findings suggest that procurcumenol and alpha-turmerone may serve as potential anti-breast cancer agents; specifically targeting the PR in breast cancer cells.

Read More: https://www.scienceopen.com/hosted-document?doi=10.15212/bioi-2024-0066

BIO Integration is fully open access journal which will allow for the rapid dissemination of multidisciplinary views driving the progress of modern medicine. As part of its mandate to help bring interesting work and knowledge from around the world to a wider audience, BIOI will actively support authors through open access publishing and through waiving author fees in its first years. Also, publication support for authors whose first language is not English will be offered in areas such as manuscript development, English language editing and artwork assistance.

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ISSN 2712-0074

eISSN 2712-0082 Asma Mokashi and Neela M. Bhatia. Integrated Network Ethnopharmacology, Molecular Docking, and ADMET Analysis Strategy for Exploring the Anti-Breast Cancer Activity of Ayurvedic Botanicals Targeting the Progesterone Receptor. BIOI. 2024. Vol. 5(1). DOI: 10.15212/bioi-2024-0066