TY - JOUR ID - 82925 TI - Spectroscopic (FT-IR and UV-Vis), electronic and docking studies on the red clover isoflavone irilone as a progesterone receptor (PR) effect supporter in endometrial and ovarian cancer cell lines JO - Journal of Medicinal and Chemical Sciences JA - JMCS LA - en SN - AU - Nabati, Mehdi AU - Sabahnoo, Hamideh AD - Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, Iran AD - Kit Formulation Laboratory, Radiopharmacy Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, Iran Y1 - 2019 PY - 2019 VL - 2 IS - 3 SP - 118 EP - 125 KW - Irilone KW - Molecular docking KW - Molecular Simulation KW - Ovarian Cancer KW - Progesterone Receptor DO - 10.26655/jmchemsci.2019.4.8 N2 - The main aim of the present work is theoretical studies and docking analysis on the novel small molecule irilone as a progesterone receptor (PR) effect supporter in endometrial and ovarian cancer cell lines. The quantum mechanical computations are done using B3LYP/6-31+G(d,p) level of theory on the molecule under study at room temperature. The theoretical calculations showed that irilone is a stable small molecule with high electrophilicity property. The density of states (DOS) graph indicated that the virtual orbitals of the said compound have more density than the occupied orbitals. These studied indicated that the title compound can make a complex with progesterone receptor (PR) using steric and hydrogen bond (HB) interactions. The docking analysis showed that the receptor (PR-B isoform) residues Pro-696, Gln-725, Met-759, Arg-766, Glu-695, Asp-697, Leu-758, Lys-822, Ile-699, Val-698 and Trp-755 play main role in receptor-ligand complex formation. UR - https://www.jmchemsci.com/article_82925.html L1 - https://www.jmchemsci.com/article_82925_bf682731253ebb8613a9f8dd49607ece.pdf ER -