FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1497124323> ?p ?o ?g. }

• W1497124323 endingPage "492" @default.
• W1497124323 startingPage "482" @default.
• W1497124323 abstract "Wheat germ agglutinin (WGA) is a plant lectin, which specifically recognizes the sugars NeuNAc and GlcNAc. Mutated WGA with enhanced binding specificity can be used as biomarkers for cancer. In silico mutations are performed at the active site of WGA to enhance the binding specificity towards sialylglycans, and molecular dynamics simulations of 20 ns are carried out for wild type and mutated WGAs (WGA1, WGA2, and WGA3) in complex with sialylgalactose to examine the change in binding specificity. MD simulations reveal the change in binding specificity of wild type and mutated WGAs towards sialylgalactose and bound conformational flexibility of sialylgalactose. The mutated polar amino acid residues Asn114 (S114N), Lys118 (G118K), and Arg118 (G118R) make direct and water mediated hydrogen bonds and hydrophobic interactions with sialylgalactose. An analysis of possible hydrogen bonds, hydrophobic interactions, total pair wise interaction energy between active site residues and sialylgalactose and MM‐PBSA free energy calculation reveals the plausible binding modes and the role of water in stabilizing different binding modes. An interesting observation is that the binding specificity of mutated WGAs (cyborg lectin) towards sialylgalactose is found to be higher in double point mutation (WGA3). One of the substituted residues Arg118 plays a crucial role in sugar binding. Based on the interactions and energy calculations, it is concluded that the order of binding specificity of WGAs towards sialylgalactose is WGA3 > WGA1 > WGA2 > WGA. On comparing with the wild type, double point mutated WGA (WGA3) exhibits increased specificity towards sialylgalactose, and thus, it can be effectively used in targeted drug delivery and as biological cell marker in cancer therapeutics. Copyright © 2014 John Wiley & Sons, Ltd." @default.
• W1497124323 created "2016-06-24" @default.
• W1497124323 creator A5011545240 @default.
• W1497124323 creator A5046879365 @default.
• W1497124323 creator A5059789903 @default.
• W1497124323 creator A5076215084 @default.
• W1497124323 creator A5089809726 @default.
• W1497124323 creator A5090563925 @default.
• W1497124323 date "2014-05-24" @default.
• W1497124323 modified "2023-10-06" @default.
• W1497124323 title "Insights into the binding specificity of wild type and mutated wheat germ agglutinin towards Neu5Acα(2-3)Gal: a study by<i>in silico</i>mutations and molecular dynamics simulations" @default.
• W1497124323 cites W1238880271 @default.
• W1497124323 cites W1491134337 @default.
• W1497124323 cites W1504713675 @default.
• W1497124323 cites W1545473785 @default.
• W1497124323 cites W1560194095 @default.
• W1497124323 cites W1565376547 @default.
• W1497124323 cites W1949917588 @default.
• W1497124323 cites W1963886568 @default.
• W1497124323 cites W1964816209 @default.
• W1497124323 cites W1968984443 @default.
• W1497124323 cites W1970471992 @default.
• W1497124323 cites W1971506712 @default.
• W1497124323 cites W1972073107 @default.
• W1497124323 cites W1972509412 @default.
• W1497124323 cites W1976499671 @default.
• W1497124323 cites W1981765089 @default.
• W1497124323 cites W1982267709 @default.
• W1497124323 cites W1984603005 @default.
• W1497124323 cites W1985083072 @default.
• W1497124323 cites W1985175446 @default.
• W1497124323 cites W1995513207 @default.
• W1497124323 cites W1995828264 @default.
• W1497124323 cites W1997150779 @default.
• W1497124323 cites W1997200093 @default.
• W1497124323 cites W2009563838 @default.
• W1497124323 cites W2011856735 @default.
• W1497124323 cites W2017250521 @default.
• W1497124323 cites W2018629751 @default.
• W1497124323 cites W2018958401 @default.
• W1497124323 cites W2020202085 @default.
• W1497124323 cites W2021268536 @default.
• W1497124323 cites W2023268526 @default.
• W1497124323 cites W2028231353 @default.
• W1497124323 cites W2029667189 @default.
• W1497124323 cites W2033515427 @default.
• W1497124323 cites W2035088373 @default.
• W1497124323 cites W2041003457 @default.
• W1497124323 cites W2041745315 @default.
• W1497124323 cites W2044134997 @default.
• W1497124323 cites W2051989695 @default.
• W1497124323 cites W2055800251 @default.
• W1497124323 cites W2056746725 @default.
• W1497124323 cites W2067174909 @default.
• W1497124323 cites W2070877696 @default.
• W1497124323 cites W2071752014 @default.
• W1497124323 cites W2072746162 @default.
• W1497124323 cites W2077983731 @default.
• W1497124323 cites W2079199763 @default.
• W1497124323 cites W2083519509 @default.
• W1497124323 cites W2090345981 @default.
• W1497124323 cites W2093221728 @default.
• W1497124323 cites W2093292434 @default.
• W1497124323 cites W2102135397 @default.
• W1497124323 cites W2103818937 @default.
• W1497124323 cites W2111677828 @default.
• W1497124323 cites W2117620409 @default.
• W1497124323 cites W2118016981 @default.
• W1497124323 cites W2119549626 @default.
• W1497124323 cites W2125811479 @default.
• W1497124323 cites W2130479394 @default.
• W1497124323 cites W2131288855 @default.
• W1497124323 cites W2132540199 @default.
• W1497124323 cites W2132629607 @default.
• W1497124323 cites W2139829289 @default.
• W1497124323 cites W2142169080 @default.
• W1497124323 cites W2143292221 @default.
• W1497124323 cites W2145644903 @default.
• W1497124323 cites W2145772823 @default.
• W1497124323 cites W2147993766 @default.
• W1497124323 cites W2150380845 @default.
• W1497124323 cites W2150981663 @default.
• W1497124323 cites W2151373045 @default.
• W1497124323 cites W2151763773 @default.
• W1497124323 cites W2153389408 @default.
• W1497124323 cites W2155450479 @default.
• W1497124323 cites W2155886764 @default.
• W1497124323 cites W2160061952 @default.
• W1497124323 cites W2164369069 @default.
• W1497124323 cites W2165850899 @default.
• W1497124323 cites W2166902786 @default.
• W1497124323 cites W2170695076 @default.
• W1497124323 cites W2315623436 @default.
• W1497124323 cites W2318468182 @default.
• W1497124323 cites W2463929854 @default.
• W1497124323 cites W4246171132 @default.
• W1497124323 cites W4252625568 @default.
• W1497124323 doi "https://doi.org/10.1002/jmr.2369" @default.

• next