文章基本信息

标题：Larvicidal and antiviral nature of phoenix dactylifera L. natural products by targeting dengue virus and Aedes aegypti L. Proteins through molecular docking
本地全文：下载
作者：Lamya Ahmed Al-Keridis ; Nael Abutaha ; Fahd A. AL-mekhlafi 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2022
卷号：34
期号：7
页码：1-6
DOI：10.1016/j.jksus.2022.102274
语种：English
出版社：Elsevier
摘要：AbstractMosquito-borne infections are a global health threat. Different species of mosquitoes transmit viruses and cause several human diseases. In this study,in silicomolecular docking of 23 phytochemicals ofPhoenix dactyliferawas performed to look for potential hits that bind effectively at the active site of different protein targets of the dengue virus (2FOM, 3U1I, and 2BMF) andAedes aegyptimosquito (1YIY, 1PZ4 and 3UQI). The docking results of coumestrol to 2FOM resulted in four hydrogen bonds and ten hydrophobic interactions with binding energy of −9.5 kcal/mol. Similarly, the docking simulation of 2FOM to pinoresinol formed seven covalent bonds resulting in − 9.5 kcal/ mol energy. There were also two hydrophobic (THR289 and THR450) and one π-cation (LYS515) interactions with amino acid residues. Similarly, isofucosterol exhibited the best binding conformations with the lowest binding energy values with the two target proteins 1YIY and 1PZ4 ofAe.egyptia. The docking simulation of 1YIY to isofucosterol resulted in one hydrogen bond with binding energies of – 10.3 kcal/mol and 16 hydrophobic interactions with different amino acid residues. A similar observation of target protein 1PZ4 was noted in isofucosterol resulting in −9.7 kcal/mol energy. From the docking studies reported in this paper, promising candidates can be further optimized and studied in vitro.
关键词：KeywordsPhoenix dactyliferaDengue VirusAedes aegyptiMolecular dockingIn silico