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• W2801676854 startingPage "173" @default.
• W2801676854 abstract "Polo-like kinase-1 (PLK-1) plays a key role in cell cycle progression during mitosis. Overexpression/dysfunction of PLK-1 is directly associated with cancerous transformation and has been reported in different cancer types. Here, we employed high throughput virtual screening and molecular docking to screen Selleck's natural compound library against PLK-1 kinase domain. We have identified eight bioactive compounds (Apigenin, Dihydromyricetin, Diosmetin, Hesperidin, Hesperitin, Naringenin, Phlorizi, and Quercetin) as the potential inhibitors of PLK-1. Further investigation through Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) calculations and 15 ns molecular dynamics simulation revealed that hesperidin formed the most stable complex with PLK-1 kinase domain. Altogether, our results indicate that hesperidin interacted strongly with the key residues of the PLK-1 active site (such as Leu59, Lys61, Lys82, Cys133, Asn181, Asp194, Leu59, Cys67, Ala80, Val114, Leu130, Leu132, Cys133, Leu139, Phe183, and Phe195) through hydrogen bonding and hydrophobic interactions. The Hesperidin-PLK-1 complex was stabilized by Gibb's free energy of -13.235 kcal/mol which corresponded to the binding affinity of 5.095 × 109 M-1. This is the first study wherein hesperidin has been identified as a potential inhibitor of PLK-1. Further design and optimization of the hesperidin scaffold as an inhibitor of PLK-1 kinase domain is highly recommended." @default.
• W2801676854 created "2018-05-17" @default.
• W2801676854 creator A5050022935 @default.
• W2801676854 creator A5055895921 @default.
• W2801676854 creator A5090187250 @default.
• W2801676854 creator A5090419221 @default.
• W2801676854 date "2018-09-01" @default.
• W2801676854 modified "2023-10-06" @default.
• W2801676854 title "Pharmacoinformatics approach for the identification of Polo-like kinase-1 inhibitors from natural sources as anti-cancer agents" @default.
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• W2801676854 doi "https://doi.org/10.1016/j.ijbiomac.2018.05.023" @default.
• W2801676854 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29738867" @default.
• W2801676854 hasPublicationYear "2018" @default.
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