FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2062203486> ?p ?o ?g. }

• W2062203486 endingPage "323" @default.
• W2062203486 startingPage "311" @default.
• W2062203486 abstract "Abstract Integrase is an essential enzyme in the life cycle of Human immunodeficiency virus type 1 (HIV-1) and also an important target for designing integrase inhibitors. In this paper, the binding modes between the wild type integrase core domain (ICD) and the W131A mutant ICD with the benzoic acid derivative—D77 were investigated using the molecular docking combined with molecular dynamics (MD) simulations. The result of MD simulations showed that the W131A substitution affected the flexibility of the region 150–167 in both the monomer A and B of the mutant type ICD. In principle, D77 interacted with the residues around the Lens Epithelium-Derived Growth Factor (LEDGF/p75) binding site which is nearby the HIV-1 integrase dimer interface. However, the specific binding modes for D77-wild type integrase and D77-mutant integrase systems are various. According to the binding mode of D77 with the wild type ICD, D77 can effectively intervene with the binding of LEDGF/p75 to integrase due to a steric hindrance effect around the LEDGF/p75 binding site. In addition, we found that D77 might also affect its inhibitory action by reducing the flexibility of the region 150–167 of integrase. Through energy decomposition calculated with the Molecular Mechanics Generalized Born Surface Area approach to estimate the binding affinity, it seems likely that W131 and E170 are indispensable for the ligand binding, as characterized by the largest binding affinity. All the above results are consistent with the experimental data, providing us with some helpful information not only for the understanding of the mechanism of this kind of inhibitor but also for the rational drug design." @default.
• W2062203486 created "2016-06-24" @default.
• W2062203486 creator A5002436991 @default.
• W2062203486 creator A5019056174 @default.
• W2062203486 creator A5031110521 @default.
• W2062203486 creator A5036381369 @default.
• W2062203486 creator A5073070877 @default.
• W2062203486 creator A5090724509 @default.
• W2062203486 date "2011-10-01" @default.
• W2062203486 modified "2023-10-16" @default.
• W2062203486 title "Insight into the Inhibitory Mechanism and Binding Mode Between D77 and HIV-1 Integrase by Molecular Modeling Methods" @default.
• W2062203486 cites W1549357029 @default.
• W2062203486 cites W1685289055 @default.
• W2062203486 cites W1738249403 @default.
• W2062203486 cites W1936017520 @default.
• W2062203486 cites W1964170347 @default.
• W2062203486 cites W1967108405 @default.
• W2062203486 cites W1970262488 @default.
• W2062203486 cites W1974556636 @default.
• W2062203486 cites W1975580333 @default.
• W2062203486 cites W1976499671 @default.
• W2062203486 cites W1980134992 @default.
• W2062203486 cites W1984766916 @default.
• W2062203486 cites W1991450922 @default.
• W2062203486 cites W1994695140 @default.
• W2062203486 cites W1999828630 @default.
• W2062203486 cites W2003161137 @default.
• W2062203486 cites W2004485898 @default.
• W2062203486 cites W2012985887 @default.
• W2062203486 cites W2013673509 @default.
• W2062203486 cites W2018808299 @default.
• W2062203486 cites W2019732485 @default.
• W2062203486 cites W2021534482 @default.
• W2062203486 cites W2024684631 @default.
• W2062203486 cites W2029667189 @default.
• W2062203486 cites W2032139821 @default.
• W2062203486 cites W2032606802 @default.
• W2062203486 cites W2032891258 @default.
• W2062203486 cites W2036112768 @default.
• W2062203486 cites W2036294206 @default.
• W2062203486 cites W2038070445 @default.
• W2062203486 cites W2038758364 @default.
• W2062203486 cites W2040316306 @default.
• W2062203486 cites W2042822047 @default.
• W2062203486 cites W2047889489 @default.
• W2062203486 cites W2048347161 @default.
• W2062203486 cites W2048716650 @default.
• W2062203486 cites W2053834405 @default.
• W2062203486 cites W2054165726 @default.
• W2062203486 cites W2055597111 @default.
• W2062203486 cites W2055697700 @default.
• W2062203486 cites W2060089658 @default.
• W2062203486 cites W2060197871 @default.
• W2062203486 cites W2061859853 @default.
• W2062203486 cites W2063256200 @default.
• W2062203486 cites W2069123478 @default.
• W2062203486 cites W2079592758 @default.
• W2062203486 cites W2082454765 @default.
• W2062203486 cites W2082485360 @default.
• W2062203486 cites W2082798259 @default.
• W2062203486 cites W2083292764 @default.
• W2062203486 cites W2083729524 @default.
• W2062203486 cites W2085489729 @default.
• W2062203486 cites W2085984495 @default.
• W2062203486 cites W2087188635 @default.
• W2062203486 cites W2103815459 @default.
• W2062203486 cites W2105103540 @default.
• W2062203486 cites W2106140689 @default.
• W2062203486 cites W2107861752 @default.
• W2062203486 cites W2109539263 @default.
• W2062203486 cites W2115727110 @default.
• W2062203486 cites W2118921541 @default.
• W2062203486 cites W2123317697 @default.
• W2062203486 cites W2124211547 @default.
• W2062203486 cites W2125734765 @default.
• W2062203486 cites W2131567422 @default.
• W2062203486 cites W2135779026 @default.
• W2062203486 cites W2136975219 @default.
• W2062203486 cites W2138961273 @default.
• W2062203486 cites W2139829289 @default.
• W2062203486 cites W2148049948 @default.
• W2062203486 cites W2154088065 @default.
• W2062203486 cites W2156432090 @default.
• W2062203486 cites W2158254472 @default.
• W2062203486 cites W2158534713 @default.
• W2062203486 cites W2161134038 @default.
• W2062203486 cites W2165526004 @default.
• W2062203486 cites W2170597887 @default.
• W2062203486 cites W2171044922 @default.
• W2062203486 cites W2172194876 @default.
• W2062203486 cites W4293003482 @default.
• W2062203486 doi "https://doi.org/10.1080/07391102.2011.10507387" @default.
• W2062203486 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21875151" @default.
• W2062203486 hasPublicationYear "2011" @default.
• W2062203486 type Work @default.
• W2062203486 sameAs 2062203486 @default.
• W2062203486 citedByCount "9" @default.
• W2062203486 countsByYear W20622034862012 @default.

• next