GC–MS and In-silico studies of Neer Nochi (Justicia gendarussa Burm.f.) against Estrogen Receptor Alpha (ERα)

Natural chemical compounds obtained from medicinal plants are utilized as treatments for illnesses and disorders because they have fewer side effects, greater ease of access and lower cost. Plant-derived therapeutic compounds have caught the curiosity of researchers since their discovery. Thus, this study aimed to investigate the therapeutic potential of neer nochi Justicia gendarussa Burm.f., an Indian medicinal plant. Methanolic extracts prepared from the leaves of J. gendarussa were studied for phytochemical composition by GC–MS and possible in silico molecular docking studies against human breast cancer protein Estrogen Receptor Alpha (ERα) using Autodock 4.2.6. and SwissADME. Phytochemical profiling of J. gendarussa extracts by GC–MS revealed the tentative presence of 30 secondary metabolites. Among these, 24 compounds that target breast cancer target proteins were found. Specifically, Clionasterol ( – 7.6 kcal/mol), Pericalline ( – 7.5 kcal/mol), Pleocarpamine ( – 7.3) revealed the most effective docking and a strong-binding fondness in between protein and ligand. Docking experiments for additional compounds with similar binding affinity to the medication were also conducted. According to this study, bioactive compounds from the methanol leaves extract of J. gendarussa may be used to treat breast cancer.