ABSTRACT

Tea (Camellia sinensis (L.) Kuntze) is a popular beverage, a part of many cultures, and a valuable source of medicine for a variety of ailments. Tea contains bioactive compounds that can be used to formulate drug compounds. An effort has been made to characterise the chemopreventive efficacy of some previously reported bioactive compounds from Tea against some important target enzymes and proteins such as human 17 beta-hydroxysteroid dehydrogenase type 1 (17-HSDs), aspartate aminotransferase (AAT), vascular endothelial growth factor (VEGF), and human epidermal growth factor receptor 2 (HER2), all of which play important roles in the development of breast and lung cancer.It is an in-silico approach to characterise the chemopreventive efficacy of some previously reported bioactive compounds from Tea (Camellia sinensis (L.) Kuntze). In Molegro Virtual Docker 6.0, the selected bioactive compounds isolated from Tea (Camellia sinensis (L.) Kuntze) were docked with some important target enzymes and proteins that play important roles in the development of breast and lung cancer. The results were analysed using the docking score, H-Bond interaction and the ADME study performed in admetSAR1. Ligands Thearubigin (1), Theaflavin-3-gallate (2), and Theaflavin (5) have been shown to be nontoxic, have better interaction with the selected targets, and have good ADME properties. Thearubigin (1), Theaflavin-3-gallate (2), and Theaflavin (5) have the potential to be anticancer lead molecules for the treatment of breast and lung cancer and should be investigated further. Keywords: Camellia sinensis, Chemopreventive activity, breast and lung cancer, Molecular docking
Publication date: 01/03/2023

https://ijbpas.com/pdf/2023/March/MS_IJBPAS_2023_6962.pdf

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https://doi.org/10.31032/IJBPAS/2023/12.3.6962