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

Autor: Ram S; School of Health Sciences and Technology, Dr. Vishwanath Karad MIT-World Peace University, Pune, Maharashtra, India., More-Adate P; School of Health Sciences and Technology, Dr. Vishwanath Karad MIT-World Peace University, Pune, Maharashtra, India., Tagalpallewar AA; School of Health Sciences and Technology, Dr. Vishwanath Karad MIT-World Peace University, Pune, Maharashtra, India., Pawar AT; School of Health Sciences and Technology, Dr. Vishwanath Karad MIT-World Peace University, Pune, Maharashtra, India., Nagar S; Bioinformatics Research Centre, Dr. D.Y. Patil. Biotechnology & Bioinformatics Institute, Dr. D.Y. Patil Vidyapeeth, Pune, Maharashtra, India., Baheti AM; School of Health Sciences and Technology, Dr. Vishwanath Karad MIT-World Peace University, Pune, Maharashtra, India.
Jazyk: angličtina
Zdroj: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Nov; Vol. 42 (18), pp. 9650-9661. Date of Electronic Publication: 2023 Sep 01.
DOI: 10.1080/07391102.2023.2252091
Abstrakt: 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.
Databáze: MEDLINE