ER and PGR targeting ability of phytocompounds derived from Centella asiatica and Andrographis paniculata: An in-silico approach

Abstract

BackgroundCentella asiatica (CA) and Andrographis paniculata (AP) are widely studied medicinal herbs known for the treatment of many diseases. Studies in the past decades have demonstrated that CA and AP exhibit anticancer effects on various cancer model systems. However, the anti-breast cancer effects of the phytocompounds of CA and AP have not been much explored. This study aimed to screen the possible anti-breast cancer roles of these phytocompounds, by targeting the oestrogen receptor (ER) and progesterone receptor (PGR) involved in breast cancer. Materials and methods3D structures of ER and PGR, obtained by homology modelling was used for molecular docking. The results were filtered on the basis of binding energies followed by analysis of selected phytocompounds for their drug-likeness and ADMET properties using Molinspiration and ADMETlab2.0, respectively. ResultsAndrographolide and asiatic acid were observed as better ligands for PGR with a binding energy of −8.7 and −6.7 kcal/mol, respectively, and showed highest bioactivity scores for nuclear receptors. Bayogenin, apigenin, kaempferol, 14DO, 5HTM, 5HT, andrographin and DAG also showed good binding energies and drug-like properties suggesting their potentiality to target PGR. Phytocompounds targeted against ER showed good binding energies but were discarded because of their poor drug-likeness properties. ConclusionsPGR targeting potential of andrographolide and asiatic acid were previously not reported, hence these are novel compounds that may target PGR and may potentially behave as anticancer agents. The study also highlights the result for 14DO, 5HTM, 5HT, andrographin and DAG, which are never reported yet for their anti-breast cancer activity.