ABSTRACT
Unsatisfactory sexual intercourse due to the failure of maintaining a penile erection for an adequate period of time poses a negative effect on the self-esteem and quality of life of men. Erectile dysfunction is a common problem among men and it increases with age. Although the phosphodiesterase-5 inhibitors such as Sildenafil are the first agents used in the management of erection dysfunction, they produce short time remedies and side effects that cannot be tolerated. This research is carried out with the aim of evaluating compounds in plants, that are traditionally used in the management of erectile dysfunction by using Insilco methods. The phytoconstituents of the six plants used traditionally in the management of erectile dysfunction were obtained from literature sources; Mondia whitei root (54), fruit of Tribulus terrestris (66), Myristica fragrans seed (63), Bulb of Allium sativum (42), the seeds of Mucuna pruriens (43) and the pollen of Phoenix dactylifera (42). These phytoconstituents’ 2- dimensional structure data file formats were obtained from Pubchem and docked against the active sites of the Phosphodiesterase 5 enzyme receptor protein (2H42) using the Pyrx program and Sildenafil and Avanafil as positive controls. The protein used for molecular docking was prepared using Chimera. Absorption, distribution, metabolism and excretion (ADME), toxicity studies and post docking analysis was done with SwissADME, admetSAR and Biodiscovery studio respectively. About 48 test compounds obtained from the various plants had comparable binding affinities to the standards. Beta-sitosterol (-10.4 Kcal/mol), Alpha-amyrin acetate (-11.2 Kcal/mol), Genistein (-9.0 Kcal/mol), Guaiacin (-9.6 Kcal/mol), Campesterol (-10.4 Kcal/mol) and Tribulusamide A (-11.8 Kcal/mol) had the highest binding affinities from the various plants Allium sativum, Mondia whitei, Mucuna pruriens, Myristica fragrans, Phoenix dactylifera and Tribulus terrestris respectively. These compounds had good ADMET properties relative to the standards. Some of the phytoconstituents show therapeutic potentials in the management of erectile dysfunction, however, more research such as molecular dynamics stimulation and wet laboratory experiment should be carried out to validate their inhibitory activity, as these lead compounds from the various plants may be further explored as potential drugs candidates in the management of erectile dysfunction.
