In silico and In vitro Perspective to Elucidate the Anticancer Effect of Natural Compound Hesperetin in Inhibiting Mammalian Target of Rapamycin Pathway

In this study we intended to perform in silico and vitro analysis of naturally derived flavonoid, hesperetin as a promising mammalian target rapamycin inhibitor. This features screening natural compound against FK506 binding proteins 12 domain by using Schrodinger glide based virtual further molecular dynamics simulation was done infer the stability complex formation. Mammalian co-crystallized with P2X (a known inhibitor mTOR) (Protein Data Bank ID: 4JT5) used for reference guided docking protocol. Then applying cell viability followed protein expressions ovarian PA-1 MCF-7 breast cancer lines were performed dose dependently. dynamic studies revealed that found be potent could inhibit rapamycin. The on lines, dependent manner significantly reduced phosphorylation Serine 2448 marker 1 activity, well eukaryotic translation initiation factor 4E Ribosomal S6 kinase beta-1 which are downstream molecules also inhibited. To best our knowledge is first brings up scientific evidence efficacy inhibiting similar score native ligand human cells cells, an anticancer agent near future.