title: 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.
authors.affiliation: Department of Biotechnology, Centre for Biomedical Research, KLUniversity, Vaddeswaram, Guntur district-522 502.
authors.forename: Narasimharao
authors.initials: N
authors.lastname: Bhogireddy
authors.forename: Ganesh Kumar
authors.initials: GK
authors.lastname: Veeramachaneni
authors.forename: Naga Vamsi Krishna
authors.initials: NV
authors.lastname: Ambatipudi
authors.forename: Pardhasaradhi
authors.initials: P
authors.lastname: Mathi
authors.forename: Jayasri
authors.initials: J
authors.lastname: Ippaguntla
authors.forename: Uma Ramani
authors.initials: UR
authors.lastname: Ganta
authors.forename: Sivaji Ganesh
authors.initials: SG
authors.lastname: Adusumalli
authors.forename: Venkata Raman
authors.initials: VR
authors.lastname: Bokka
keywords: 1XWD; ADMET Prediction; Antifertility; FSH; Virtual screening
references.citation: Mini Rev Med Chem. 2003 Dec;3(8):861-75
references.pmid: 14529504
references.citation: Recent Prog Horm Res. 1999;54:271-88; discussion 288-9
references.pmid: 10548880
references.citation: J Med Chem. 2004 Mar 25;47(7):1739-49
references.pmid: 15027865
references.citation: Science. 1991 Nov 15;254(5034):954-5
references.pmid: 1719636
references.citation: J Chem Inf Model. 2005 Jan-Feb;45(1):177-82
references.pmid: 15667143
references.citation: Clin Endocrinol (Oxf). 1982 Jul 1;17(1):29-42
references.pmid: 6811166
references.citation: J Mol Biol. 1977 May 25;112(3):535-42
references.pmid: 875032
references.citation: Treat Endocrinol. 2004;3(3):161-71
references.pmid: 16026112
references.citation: Nature. 2005 Jan 20;433(7023):269-77
references.pmid: 15662415
references.citation: J Med Chem. 2003 Jul 3;46(14):3045-59
references.pmid: 12825943
references.citation: Curr Opin Struct Biol. 1996 Jun;6(3):402-6
references.pmid: 8804827