文章基本信息

标题：In silico Molecular Studies of Selected Compounds as Novel Inhibitors for Phosphodiesterase-5 (PDE5) in the Management of Erectile Dysfunction
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作者：Opeyemi Iwaloye ; Olusola Olalekan Elekofehinti ; Kikiowo Babatomiwa 等
期刊名称：Journal of Computer Science & Systems Biology
印刷版ISSN：0974-7230
出版年度：2020
卷号：13
期号：2
页码：1-7
DOI：10.37421/jcsb.2020.13.307
语种：English
出版社：OMICS Publishing Group
摘要：Erectile dysfunction is one of the major problems among men in today’s world, and is characterized by trouble getting or keeping steady erection during sexual intercourse. Many drugs such as Viagra (a phosphodiesterase-5 inhibitor (PDE5)) are readily available in the market, but they are usually accompanied with numerous side effects such as headache, dizziness and vision problem. More so these drugs only offer short term remedy. Hence the need of finding a new remedy to arrest theseissues. In this study we utilized Schrodinger suite as the computational tool to screen about 2,000 compounds using PDE5 as target protein. Out of the 2,000 compounds screened, 6 leads compounds were found to be more potent compared toviagra based on binding affinity, with compound 6 and compound 4 exhibiting highest inhibitory attributes attaining docking score of -14.819 kcal/mol and -13.965 kcal/mol respectively. The hit molecules were further screened for ADME profiles. The outcome of this study revealed that several of the lead compounds are worth considering for further analysis.
关键词：Docking studies; Viagra; Phosphodiesterase-5 (PDE5); Erectile dysfunction; Binding anity