An in-silico investigation and network pharmacology based approach to explore the anti-breast-cancer potential of Tecteria coadunata (Wall.) C. Chr

Uncontrolled cell proliferation is a common definition of cancer. After lung carcinoma, breast neoplasm is the second-most prevalent kind of cancer. The majority of breast cancer cells and healthy breast cells both have receptors for circulating oestrogen and progesterone. In order to promote the de...

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Published in:	Journal of biomolecular structure & dynamics Vol. 42; no. 18; pp. 9650 - 9661
Main Authors:	Ram, Shraddha, More-Adate, Pallavi, Tagalpallewar, Amol A., Pawar, Anil T., Nagar, Shuchi, Baheti, Akshay M.
Format:	Journal Article
Language:	English
Published:	England Taylor & Francis 11-12-2024
Subjects:	ADMET profiling Antineoplastic Agents - chemistry Antineoplastic Agents - pharmacology Antineoplastic Agents, Phytogenic - chemistry Antineoplastic Agents, Phytogenic - pharmacology Breast cancer Breast Neoplasms - drug therapy Breast Neoplasms - metabolism Breast Neoplasms - pathology Computer Simulation Female HR-LCMS Humans Lamiaceae - chemistry molecular docking Molecular Docking Simulation Network Pharmacology Phytochemicals - chemistry Phytochemicals - pharmacology Plant Extracts - chemistry Plant Extracts - pharmacology Protein Interaction Maps - drug effects tecteria coadunata (wall.) C. Chr tecteria coadunata (wall.) C. Chr ADMET profiling Breast cancer molecular docking HR-LCMS network pharmacology
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Summary:	Uncontrolled cell proliferation is a common definition of cancer. After lung carcinoma, breast neoplasm is the second-most prevalent kind of cancer. The majority of breast cancer cells and healthy breast cells both have receptors for circulating oestrogen and progesterone. In order to promote the development and division of cancer cells, oestrogen and progesterone bind to the receptors and may collaborate with growth factors (such as oncogenes and mutant tumour suppressor genes). As per the literature, Tecteria coadunata (Wall.) C. Chr. has anticancer, antioxidant and anti-inflammatory potential. After the hydroalcoholic extraction of this rhizome, total of 200 phytochemicals were retrieved from HR-LCMS analysis. In this current study, Network pharmacology was carried out to explore the rationale of Tecteria coadunata (Wall.) C. Chr. by using different database using Cytoscape software. The network depicted the interaction of Bioactives with their targets and their association with several disease, especially breast cancer. Tecteria coadunata (Wall.) C. Chr. has offered new relationship with variety of genes and its applications in different types of breast cancers. Further Gene Ontology was carried out and it showed key targets were TP53, BRCA2, PGR and CHEK 2. Further Signalling pathways were also enriched. Flex-X software was used for molecular docking studies, and it verified that Dopaxanthin, Dantrolene and Orotidin shows the highest binding affinities with key targets. Additionally, Pharmacokinetic analysis revealed that all top three lead compounds which follows the Lipinski Rule (Rule of three) without interrupting the conditions of bioavailability with minimal toxicity. Communicated by Ramaswamy H. Sarma
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	0739-1102 1538-0254 1538-0254
DOI:	10.1080/07391102.2023.2252091