Hit Identification from Ganoderma Lucidum to Treat Polycystic Ovarian Syndrome: An In-Silico Approach
Abstract
Polycystic ovarian syndrome (PCOS) is characterized by gynecological, endocrine and metabolic abnormalities in women at reproductive ages. Symptoms include hypergonadotropism, amenorrhea, oligomenorrhea, multiple cysts in ovaries, hirsutism, obesity, and commonly associated with infertility. However, the present treatments are not promising for complete elimination of PCOS. Natural sources have been the highly valued source of medicine and help improving and managing PCOS condition. Ganoderma lucidum is an oriental fungus, possessing a wide range of medicinal properties and pharmacological effects. Hence, the present study through computational approach aims at determining the possible mechanism of action by GAs in the treatment of PCOS. Molecular docking studies for 22 GAs with androgen receptor, AMPK, estrogen receptor α and β, insulin receptor, mitogen activated protein kinase (MAPK1), insulin like growth factor, and follicle stimulating hormone receptor were carried out using AutoDock Vina. Stability of the best docking scores protein ligand complexes were analyzed using DESMOND. Ganoderma triterpenes exhibited maximum binding affinity with MAPK1 ranging from −7.9 to −10.2 Kcal mol-1. The binding affinities of metformin and clomiphene with the targets were -4.6 and −6.6 Kcal mol-1 respectively which was recognized to be less compared to all GAs. Molecular dynamic simulation results were favorable towards GAs and reflected that MAPK can be a target for the management of…
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