Evaluation of Rosa damascena Mill. Phytochemical Compounds Effect on Phosphodiesterase-۵ Inhibition in Order to Improve Erectile Dysfunction: an in silico study

Penile erection is a perfect example of microcirculation modulated by psychological factors and hormonal status. It is the result of a complex neurovascular process. Erectile dysfunction (ED) is defined as the consistent or recurrent inability of a man to attain and/or maintain a penile erection sufficient for sexual activity. Phosphodiesterase ۵A gene encodes a cGMP-binding, cGMP-specific phosphodiesterase, a member of the cyclic nucleotide phosphodiesterase family. Phosphodiesterase-۵ (PDE۵ (EC ۳.۱.۴.۳۵)) specifically hydrolyzes cGMP to ۵'-GMP. It is involved in the regulation of intracellular concentrations of cyclic nucleotides and is important for smooth muscle relaxation in the cardiovascular system. Rosa Damascena Mill. known as Damask rose belongs to the family Rosaceae. There is some evidence that demonstrated this plant may be useful in the management of reproductive disorders. In this study, we investigated the inhibitory effect of R.damascena phytochemical compounds on PDE۵ using computational methods. The three-dimensional (۳D) structure of the PDE۵ was downloaded from RCSB (PDB ID: ۲h۴۲). Using FOODB database, a library of phytochemical compounds in R.damascena was prepared. Molecular docking procedure was performed using the Molegro Virtual Docker (MVD) program. The pkCSM server was used to evaluate the toxicity. The SwissADME server (http://www.swissadme.ch/) was used to check for drug-likeness. Sildenafil was used as a positive control. The interaction of ۱۱ compounds in R.damascena with PDE۵ was surveyed through molecular docking by MVD software. The parameters of cardiotoxicity, skin sensitisation and hepatotoxicity were assayed and the compounds were evaluated for chemical parameters of Lipinski's rule. Based on the results of molecular docking, R.damascena phytochemical compounds have the ability to inhibit PDE۵, These compounds were examined in accordance with Lipinski's rule and complied with this rule. The present results suggest that R.damascena exerts significant effects in order to improve erectile dysfunction and is not toxic for human body.

کلیدواژه ها:

Erectile dysfunction (ED) ، in silico ، molegro virtual docker (MVD) ، Phosphodiesterase-۵(PDE۵) ، Rosa damascene ، Sildenafil.