Inferences from the ADMET analysis of predicted inhibitors to Follicle Stimulating Hormone in the context of infertility

Abstract

Follicle stimulating hormone (FSH) is a glycoprotein secreted by gonadotrophs of the anterior pituitary gland that regulates reproduction in mammals. FSH targets its receptor (FSHR) expressed only on grannulosa cells and induce the maturation of ovarian follicles in females. The levels of both FSH and FSHR rise until the middle of estrus cycle and then falls on level at the time of ovulation. It is associated with stimulated sertoli cell proliferation in testes and supports spermatogenesis in males. The interaction between the polypeptide FSH hormone and its corresponding receptor is highly selective. Therefore, it is of interest to inhibit FSH in the context of infertility. The structure of FSH (PDB ID: 1XWD) is screened using molecular docking techniques against the ZINC database (a database of 2.7 million compounds) with reference to known standard compounds. This exercise identifies compounds with better binding and ADMET (Absorption, Digestion, Metabolism, Excretion and Toxicity) properties compared to known standard compounds. These observations find application for the consideration of such compounds for further validation towards inhibiting the FSH.

Impact of Some Natural and Artificial Sweeteners Consumption on Different Hormonal Levels and Inflammatory Cytokines in Male Rats: In Vivo and In Silico Studies

“…Additionally, according to the present study’s findings, the potential clinical implications of these binding interactions in the context of consumption and metabolic health of many additives, such as sweeteners, could be predicted and ensured by both in vitro and in vivo studies. Based on the literature and in agreement with the above results, many natural and synthetic compounds showed a potential inhibition effect against many hormones and enzymes during consumption, such as amylin, , FSH and LH, COX I/II, prostaglandin E2, and antioxidant enzymes . The current study’s findings open the perspectives toward using in silico techniques to predict the negative implications of many food additives, including sweeteners.…”

“…In a study conducted by Bhogireddy et al 90 molecular docking techniques were employed to assess the structure of FSH (PDB ID: 1XWD ) against the ZINC database, which contains 2.7 million compounds. The analysis was conducted using known standard compounds as a reference.…”

Potential mosquito repellent compounds of Ocimum species against 3N7H and 3Q8I of Anopheles gambiae

“…ADME properties predicted for the potential compounds of Ocimum species were programmed in accordance with Lipinski’s rule of five. On the other hand, QikProp tool is used to evaluate the bioavailability of the lead molecules by assessing their physicochemical properties to observe the range of the Lipinski rule for induced molecules (Bhogireddy et al 2013 ). The chemical behaviour of the Ocimum compounds were evaluated through analysis of pharmacological parameters required for absorption, distribution, metabolism and excretion (ADME) and Rule of five and Rule of three (QikProp and Version 2012 ).…”

Identification of human cyclooxegenase-2 inhibitors from Cyperus scariosus (R.Br) rhizomes

“…Molecular docking approaches are generally used in modern drug design process to understand the protein ligand interactions [ 26 ]. The threedimensional structure of the protein-ligand composite could be served as a considerable source of understanding the proteins that interact with one another and perform biological functions [ 27 ]. Hence, knowledge of protein and ligand interactions with the specific drugs may provide a significant insight into the binding interactions and relativeness of the drug [ 28 ].…”