Molecular docking and ADMET prediction of active compounds in Tualang honey against Sex hormone-binding globulin (SHBG) for the treatment of male infertility

Sex hormone-binding globulin (SHBG) is a protein that is synthesized by liver cells and binds to sex hormones to regulate their levels and bioavailability. Its binding to testosterone reduces bioavailable testosterone and causes diseases of the male reproductive tract such as infertility, erectile dysfunction and prostate cancer.

In this in Silico study, the potential of several compounds present in Tulang honey against SHBG protein for the treatment of infertility has been investigated.

The six compounds in Tualang honey, Catechin, Ethyl oleate, Fisetin, Hesperetin, Kaempferol and Luteolin were obtained from previous studies and the PubChem pharmaceutical database. The binding energy and type of protein-ligand interactions were investigated by molecular docking of these compounds to SHBG protein. AutoDock Vina version 1.1.2 software was used to perform molecular docking and Discovery Studio v21.1.0.289 software was used to analyze molecular docking results. Then SwissADME and admetSAR 2.0 web servers were used to evaluate the pharmacokinetic properties of these compounds through ADMET predictions.

The binding energy obtained from molecular docking showed that Luteolin with a score of -10 kcal/mol binds to SHBG protein, and has more hydrogen-hydrophobic interactions than other studied compounds as well as compounds that have been worked on in recent papers. Catechin and Fisetin also showed an acceptable result. The study of ADMET and bioavailability radar showed that although these compounds have physicochemical properties for use as drugs, they have the potential to inhibit some cytochromes and toxicity for certain organs and DNA or other genetic material in the body that should be considered in the use of these compounds as drugs.

Using this in silico study, several suitable molecules of natural origin against the SHBG protein were identified, which showed potential for the treatment of male infertility.