In silico analysis of Nigella sativa bioactive compounds as fertility potential in folliculogenesis disorders

Abstract

Context: The capacity to get pregnant is known as fertility. Every woman has reproductive rights to be fertile. In reality, there are still many cases of infertility. Infertility is due to impaired folliculogenesis. Low GDF-9 and estrogen receptors can be used as biomarkers in folliculogenesis disorders. Nigella sativa is a plant with medicinal properties as an antidote and protects against toxicity in the lungs, heart, liver, digestive tract, and reproductive system. Aims: To identify the potential of the bioactive compounds N. sativa as activators of GDF-9 and estrogen receptor proteins on fertility in an in silico study approach. Methods: All ligands from N. sativa extract were from previous studies, and protein preparations were taken from PubChem database. The conversion of the sdf file to pdb on the ligand was carried out using the OpenBabel v2.3.1 software. The drug-like molecule properties of chemical compounds from N. sativa were identified through a drug-likeness test on the SwissADME server and using PyRx v9.9.0 software, LigPlot+ v.2.2 software, and PyMol v2.5 software to analyze and visualize the potential of N. sativa compounds against GDF-9 and estrogen receptor. Results: Compounds cis-13,16-docasadienoic acid and cholestan-3-ol, 2-methylene-, (3β,5α)- have the lowest bond affinity, hydrogen, and hydrophobic interactions, as well as the same position of amino acid interactions to control. Conclusions: Cis-13,16-docasadienoic acid and cholestan-3-ol, 2-methylene-, (3β,5α)- can act as candidates for activating GDF-9 and estrogen receptors for fertility.