Journal of Genetics, Immunology, and Allergy
Blockage of Endothelin 1 Activity to Ameliorate Erectile Dysfunction by Phyto-Compounds of Tefairia Occidentalis From UPLC Using Computational Analysis
Abstract
Busayo Christiana Ihinmikaye, Olusola Olalekan Elekofehinti, Moses Orimoloye Akinjiyan, Akeem Olalekan Lawal, Alabi Gbenga Oluwaseyi, Daniel Ocha Onwu
Erectile dysfunction (ED) is male sexual disorder that affects millions of people globally. Telfairia occidentalis (TO) is a medicinal plant reported to possess therapeutic ability but there is a paucity of information on mechanisms involved. Endothelin is a vasoconstrictor that limits blood flows. This study investigated the inhibitory potentials of TO leaf phytocompounds on endothelin 1 using a computational approach. Schrodinger suites was used to evaluate 352 TO natural compound gotten from UPLC-MS analysis and sildenafil (standard ED drug) with endothelin 1 protein. The molecular and induced-fit docking, MMGBSA and ADMET properties where evaluated. The molecular docking results (kcal/ mol) of the 6 TO hit compounds that passed pharmacotoxicity are: Isochlorogenic acid (-10.158), 1-Caffeoylquinic acid (-9.538), 2-((6-O-(beta-D-Apiofuranosyl) beta-D-glucopyranosyl)oxy)propane (-9.281), 3-Feruloylquinic acid (-9.246) and (5S)-5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanoneare (-8.447) are better compared to the standard drug sildenafil (-5.997 kcal/mol) with endothelin. The induced-fit scores of the hit compounds (-748 to -741.35 kcal/mol) are also better than sildenafil (-738.69 kcal/mol). The pharmacotoxicity study of these hit compounds showed they adhere to Lipinski’s rule of five with good MMGBSA results. The study suggests that these compounds are potential vasodilating drugs that could be helpful in combating ED. Further in vivo studies could be done on them.