Co-chaperon p23 inhibitors: Identification of anticancer compounds from traditional Chinese medicine database

The heat shock protein 90 (Hsp90) is a molecular chaperon, which plays a vital action to favor tumor growth and metastasis among different types of cancers due to its significant role in stimulating the over-expression of anti-apoptotic proteins Hsp70 and Hsp27, which assist in the sustainable development of cancer cells. For the activation of the chaperoning activity, Hsp90 requires a small protein called co-chaperon p23. Recently, it has been reported that the binding of gedunin, a natural compound, with co-chaperon p23, inhibits p23 co-chaperoning activity through blocking its molecular interaction with Hsp90 and leads to cancer cell death by apoptosis. Hence, the above facts support the strong position of co-chaperon p23 as a potential therapeutic target for cancer treatment. In this study, we employed the virtual screening technique to explore the potent inhibitors of co-chaperon p23 from Traditional Chinese Medicine (TCM) database. Total 200 inhibitors from TCM against co-chaperon p23 were screened and only four TCM compounds like dihydro-n-caffeoyltyramine, lithospermic acid, oleuropein and salvianolic acid were selected for further analysis, which showed binding energies, − 6.0, − 6.6, − 6.2 and − 6.7 kcal/mol, respectively. The findings of this study suggest that these TCM compounds can be considered as potent inhibitors of co-chaperon p23 for further in vitro and in vivo validation for designing new potential drugs for cancer treatment.