Uterine Fibroids allied protein lockage; An endpoint for medicinal compounds target via the computer-aided route to evade myomectomy

Abstract

Abstract Beyond the pains of pregnancy, miscarriages and other child-bearing risks associated with the pride of motherhood, Uterine fibroids (UFs) are another significant reproductive age detriment in women’s health. These tumours are often challenging to detect in the early stage until they become large outgrowth which always requires surgical removal to mitigate risks. However, with the understanding of alteration in the complex signalling pathways, specific proteins connected in this rapid outgrown have been identified, and some studies have been reported on dietary phytochemicals’ potency to halt the growth. Consequently, this computer-aided study explores this class of phytochemicals as inhibitors of five specific UFs targets (estrogen receptor protein (ESR), epidermal growth factor receptor protein (EGFR), insulin-like growth factor 1 receptor (IGF-1R), progesterone receptor (PGR), and Yes1 Associated protein (YAP1)). During the screening, the gene-disease association revealed a correlation between these proteins to six reproductive conditions including UFs with a 0 to 1 evidence index. The molecular docking and molecular mechanics’ free energy combined with Generalized Born and surface area showed comparable close points in the regression line supporting the binding affinity of dietary phytochemicals to the mapped proteins’ active site. Overall, more than 50% of the phytochemicals exhibit good pharmacokinetic, drug-likeness and ADMET profiles as compared to the standard drugs and co-ligands. Hence, their PASS bioactivity supports anti-cancer potential with a good Pa > Pi ratio, and they have stable and less reactivity from the quantum mechanical calculation. Ultimately, these phytochemicals are proposed for further experimental evaluation for efficacy in managing and treating UFs.