In Silico Studies of Isoflavones as Estrogen Receptor α (ERα) Activators Targeting Cardiovascular Diseases

Abstract

Introduction: Isoflavones are plant derived chemical substances and are called as phytoestrogens. These are present in different parts of the plants belongs to legumes family and chemical structures are resembled with endogenously available female reproductive hormone estradiol. Isoflavones exerts their biological actions by activates estrogen receptors as estradiol.
Methods: The in-silico docking studies were performed for isoflavone compounds as ERα (Estrogen Receptor Alpha) (PDB ID- 2IOG)
activators targeting cardiovascular diseases using Schrodinger suite 2019-2, Maestro 9.6 version. Docking against ERα was performed using glide module, in silico ADMET screening by qikprop module and free binding energy by prime MMGBSA module.
Results: The binding affinity of the compounds towards ERα was selected by glide score and interaction patterns. Many compounds showed strong hydrophobic interactions and hydrogen bonding interactions to activate ERα as standard substance estradiol. The compounds sissotrin, artocarpin, warangalone, puerarin, alpinum and luteone have good binding affinity with glide scores -11.91, -11.68, -11.55, -11.43, -11.26 and -11.10 respectively when compared with standard compound i.e estradiol glide score was -9.85. The ADMET properties are with in recommended values. MMGBSA binding results of the most potent activators are favourable.
Conclusion: The compounds sissotrin, artocarpin, warangalone, puerarin, alpinum and luteone with good glide scores may produce
significant cardioprotective activity like estradiol and further in in vitro and in vivo investigations.