Molecular docking-based virtual screening of harmaline, ephedrine, and artemisinin against 4 major breast cancer proteins EGFR, MTOR, PR and ER

Abstract

Breast cancer is the second deadliest disease around the globe. It affects 1.38 million women annually and responsible for approximately 14% of cancer deaths. The inquisition for superlative solution is crucial demand for researchers and community. Synthetic drugs with more side effects are nowadays dominated by natural products mainly plants-based medicine. The present review cum research summarizes the plants used against breast cancer, invitro, invivo studies and docking of three important medicinal plants against four major breast cancer proteins. About 87 plants (belonging to 34 families) were found to be used by tribal communities of the world to beat breast cancer. Fabaceae, Zingiberaceae and Asteraceae were represented by highest number of plants. While Abrus precatorius L., Curcuma longa L., Andrographis paniculata (Burm.f.) Nees, Strobilanthes crispus, Brassica oleraceae, Mangifera pajang Kosterm., Labisia pumila Blume. and Artocarpus altilis Parkinson were highly cited plants. Many of these plants are under examination for invitro, invivo as well as bioinformatics studies to design a better drug. The plants-based chemicals harmaline, ephedrine and artemisin were first time docked against mammalian target of rapamycin (mTOR), Epidermal Growth Factor Receptor (EGFR), Estrogen receptor (ER) alpha and Progestrone receptor (PR). PyRx and discovery studio visualiser were used for docking studies and analysis. All three studied natural compounds exhibited drug likeness properties according to Lipniski’s Rule and expressed very good binding affinities with active sites of studied breast cancer proteins. They may be studied under multitargeted drugs investigation against different breast cancer proteins. Currently only few valuable natural drugs like taxnes, paclitaxel, tamoxifen and rapamycin are available in the market but still not enough effective to combat breast cancer, so this area of research is highly demanding for its impact on the precious lives. Further these types of natural compound need to be optimized for producing potential drugs against breast cancer as they have minimum or no side effects in contrast to synthetic compounds.