Web of Science (Emerging Sources Citation Index)

Document Type: Original Research Article

Authors

1 Pars Isotope Company

2 Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, Tehran, Iran

Abstract

The main purpose of the present research article is docking analysis of active substances of annovera (segesterone acetate and ethinyl estradiol) with progesterone and estrogen receptors (PR and ER), respectively. The first step of this study is optimizing the title compounds using B3LYP/6-311++G(d,p) basis set of theory at room temperature in isolated form by Gaussian 03 software. The frontier molecular orbitals (FMOs) theory is used to understand the reactivity and stability of the said compounds. The global reactivity indices indicate both molecules have similar electrophilicity. After the quantum mechanical (QM) study, the docking analyses of the compounds embedded in the active sites of the receptors (PR and ER) are done using Molegro Virtual Docker (MVD) software. The docking studies show that the steric interactions play main role in ligands complex formation with the receptors.

Graphical Abstract

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