IDENTIFICATION OF POTENTIAL THERAPEUTIC COMPOUNDS FROM SOME PLANTS USED IN THE TREATMENT OF ERECTILE DYSFUNCTION USING COMPUTATIONAL METHODS
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Abstract
Erectile dysfunction, a prevalent issue among men today, is characterized by difficulties in
achieving or maintaining a firm erection during sexual activity. While drugs like Viagra (a
phosphodiesterase-5 inhibitor or PDE5) are available, they often come with side effects like
headaches, dizziness, and vision problems. This research aims to identify the the bioactive
compounds in plants traditionally used for treating erectile dysfunction. Phytoconstituents from six plants Cyperus esculentus tubers, Piper guineense leaves and seeds, Spondias mombin leaves and fruit, Tamarindus indica fruit and seeds, Terminalia catappa seeds, and Rauwolfia Vomitoria leaves and roots were obtained from literature and their 2D strructure
data file (SDF) were retreived from PubChem. The phytoconstituents and the stanadards
sildenafil and tadalafil were docked with Phosphodiesterase enzyme (2H42) using PyRx after it
was prepared with chimera. Post docking analysis, Absorption, distribution, metabolism and
excretion (ADME) and toxicity profile were carried out using Biodiscovery studio, swissADME
and admetSAR software respectively. The results showed varying binding affinities of the compounds for PDE5 drug targets
comparable to the standards (≥-9.8 kcal/mol). Most of the hit compounds exhibited potential as
drug leads for use in erectile dysfunction. Lanosterol from Cyperus esculentus, Thujopsene from
Piper guineense, Lupenone from Spondias mombin and Tamarindus indica, while
Spiro[Androst-5-Ene-17,1'-Cyclobutan]-2'-One, 3-Hydroxy-,(3.Beta.,17.Beta.)- for Rauwolfia
vomitoria demonstrated the strongest binding affinity with -11.1, -10.9, -17, -18.9, and -10.9
respectively. Many of the constituents showed good therapeutic potential for the treatment of erectile
dysfunction. However, further studies such as molecular dynamic simulation, in vivo and in vitro
studies need to be carried out to further validate the claim.
achieving or maintaining a firm erection during sexual activity. While drugs like Viagra (a
phosphodiesterase-5 inhibitor or PDE5) are available, they often come with side effects like
headaches, dizziness, and vision problems. This research aims to identify the the bioactive
compounds in plants traditionally used for treating erectile dysfunction. Phytoconstituents from six plants Cyperus esculentus tubers, Piper guineense leaves and seeds, Spondias mombin leaves and fruit, Tamarindus indica fruit and seeds, Terminalia catappa seeds, and Rauwolfia Vomitoria leaves and roots were obtained from literature and their 2D strructure
data file (SDF) were retreived from PubChem. The phytoconstituents and the stanadards
sildenafil and tadalafil were docked with Phosphodiesterase enzyme (2H42) using PyRx after it
was prepared with chimera. Post docking analysis, Absorption, distribution, metabolism and
excretion (ADME) and toxicity profile were carried out using Biodiscovery studio, swissADME
and admetSAR software respectively. The results showed varying binding affinities of the compounds for PDE5 drug targets
comparable to the standards (≥-9.8 kcal/mol). Most of the hit compounds exhibited potential as
drug leads for use in erectile dysfunction. Lanosterol from Cyperus esculentus, Thujopsene from
Piper guineense, Lupenone from Spondias mombin and Tamarindus indica, while
Spiro[Androst-5-Ene-17,1'-Cyclobutan]-2'-One, 3-Hydroxy-,(3.Beta.,17.Beta.)- for Rauwolfia
vomitoria demonstrated the strongest binding affinity with -11.1, -10.9, -17, -18.9, and -10.9
respectively. Many of the constituents showed good therapeutic potential for the treatment of erectile
dysfunction. However, further studies such as molecular dynamic simulation, in vivo and in vitro
studies need to be carried out to further validate the claim.
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