Matches in SemOpenAlex for { <https://semopenalex.org/work/W2147305188> ?p ?o ?g. }
- W2147305188 endingPage "2119" @default.
- W2147305188 startingPage "2107" @default.
- W2147305188 abstract "Developing of multi-target HIV-1 entry inhibitors represents an important avenue of drug therapy. Two such inhibitors are hexa-arginine-neomycin-conjugate (NeoR6) and nona-d-arginine-neomycin-conjugate (Neo-r9). Our findings that NeoR6-resistant mutations appear in the gp120 constant regions; and NeoR6 is not CCR5 antagonist, but inhibits CXCR4 and CCR5 HIV-1 using isolates, led us to suggest that NeoR6 may inhibit HIV-1 entry by interfering with the CD4-gp120 binding. To support this notion, we constructed a homology model of unliganded HIV-1IIIB gp120 and docked NeoR6 and Neo-r9 to it, using a multistep docking procedure: geometric–electrostatic docking by MolFit; flexible ligand docking by Autodock3 and final refinement of the obtained complexes by Discover3. Binding free energies were calculated by MM-PBSA methodology. The model predicts competitive inhibition of CD4-gp120 binding by NeoR6 and Neo-r9. We determined plausible binding sites between constructed CD4-bound gp120 trimer and homology modeled membranal CXCR4, and tested NeoR6 and Neo-r9 interfering with this interaction. These models support our notion that another mechanism of anti-HIV-1 activity of NeoR6 is inhibition of gp120-CXCR4 binding. These structural models and interaction of NeoR6 and Neo-r9 with gp120 and CXCR4 provide a powerful approach for structural based drug design for selective targeting of HIV-1 entry and/or for inhibition of other retroviruses with similar mechanism of entry." @default.
- W2147305188 created "2016-06-24" @default.
- W2147305188 creator A5017663102 @default.
- W2147305188 creator A5075429413 @default.
- W2147305188 date "2007-09-01" @default.
- W2147305188 modified "2023-10-18" @default.
- W2147305188 title "Prediction of HIV-1 entry inhibitors neomycin–arginine conjugates interaction with the CD4-gp120 binding site by molecular modeling and multistep docking procedure" @default.
- W2147305188 cites W1570460604 @default.
- W2147305188 cites W1895363198 @default.
- W2147305188 cites W1955657492 @default.
- W2147305188 cites W1966616903 @default.
- W2147305188 cites W1974543288 @default.
- W2147305188 cites W1990407513 @default.
- W2147305188 cites W1991423866 @default.
- W2147305188 cites W1991889120 @default.
- W2147305188 cites W1999153777 @default.
- W2147305188 cites W1999711263 @default.
- W2147305188 cites W2000383223 @default.
- W2147305188 cites W2001383387 @default.
- W2147305188 cites W2003264942 @default.
- W2147305188 cites W2011771880 @default.
- W2147305188 cites W2013977210 @default.
- W2147305188 cites W2023768779 @default.
- W2147305188 cites W2024387161 @default.
- W2147305188 cites W2024734109 @default.
- W2147305188 cites W2028834214 @default.
- W2147305188 cites W2034339111 @default.
- W2147305188 cites W2045859951 @default.
- W2147305188 cites W2051560996 @default.
- W2147305188 cites W2063496130 @default.
- W2147305188 cites W2063519379 @default.
- W2147305188 cites W2074202320 @default.
- W2147305188 cites W2074389035 @default.
- W2147305188 cites W2077930493 @default.
- W2147305188 cites W2080089116 @default.
- W2147305188 cites W2081769332 @default.
- W2147305188 cites W2096649016 @default.
- W2147305188 cites W2096702327 @default.
- W2147305188 cites W2097365951 @default.
- W2147305188 cites W2098781795 @default.
- W2147305188 cites W2099308199 @default.
- W2147305188 cites W2100086384 @default.
- W2147305188 cites W2101362633 @default.
- W2147305188 cites W2106161790 @default.
- W2147305188 cites W2110838631 @default.
- W2147305188 cites W2112254832 @default.
- W2147305188 cites W2118233996 @default.
- W2147305188 cites W2119337656 @default.
- W2147305188 cites W2120888945 @default.
- W2147305188 cites W2129274180 @default.
- W2147305188 cites W2130455364 @default.
- W2147305188 cites W2131692078 @default.
- W2147305188 cites W2135626219 @default.
- W2147305188 cites W2140283479 @default.
- W2147305188 cites W2142747988 @default.
- W2147305188 cites W2143069456 @default.
- W2147305188 cites W2145000518 @default.
- W2147305188 cites W2147352097 @default.
- W2147305188 cites W2147469910 @default.
- W2147305188 cites W2150881768 @default.
- W2147305188 cites W2151871810 @default.
- W2147305188 cites W2157281740 @default.
- W2147305188 cites W2157615131 @default.
- W2147305188 cites W2158534713 @default.
- W2147305188 cites W2162502996 @default.
- W2147305188 cites W2170217766 @default.
- W2147305188 cites W2178145019 @default.
- W2147305188 cites W2949504121 @default.
- W2147305188 cites W4237410627 @default.
- W2147305188 doi "https://doi.org/10.1016/j.bbamem.2007.04.017" @default.
- W2147305188 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17560540" @default.
- W2147305188 hasPublicationYear "2007" @default.
- W2147305188 type Work @default.
- W2147305188 sameAs 2147305188 @default.
- W2147305188 citedByCount "14" @default.
- W2147305188 countsByYear W21473051882014 @default.
- W2147305188 countsByYear W21473051882020 @default.
- W2147305188 crossrefType "journal-article" @default.
- W2147305188 hasAuthorship W2147305188A5017663102 @default.
- W2147305188 hasAuthorship W2147305188A5075429413 @default.
- W2147305188 hasConcept C107824862 @default.
- W2147305188 hasConcept C12554922 @default.
- W2147305188 hasConcept C134306372 @default.
- W2147305188 hasConcept C159110408 @default.
- W2147305188 hasConcept C169627665 @default.
- W2147305188 hasConcept C178910836 @default.
- W2147305188 hasConcept C181199279 @default.
- W2147305188 hasConcept C185592680 @default.
- W2147305188 hasConcept C197336794 @default.
- W2147305188 hasConcept C2777468819 @default.
- W2147305188 hasConcept C33923547 @default.
- W2147305188 hasConcept C41685203 @default.
- W2147305188 hasConcept C515207424 @default.
- W2147305188 hasConcept C55493867 @default.
- W2147305188 hasConcept C71240020 @default.
- W2147305188 hasConcept C71924100 @default.
- W2147305188 hasConcept C86803240 @default.
- W2147305188 hasConceptScore W2147305188C107824862 @default.