FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4200486579> ?p ?o ?g. }

• W4200486579 endingPage "107616" @default.
• W4200486579 startingPage "107616" @default.
• W4200486579 abstract "Retroviruses are a growing concern for the health of human beings, and one of the dangerous members of this family is the Human T-cell Leukemia Virus 1 (HTLV-1) virus. It has affected more than 20 million people so far, and since there are no registered treatments against it yet, urgent treatment solutions are needed. One of the most promising drug targets to fight this virus is the protease enzyme of the virus's protein machinery. In this study, by utilizing a computational method called Unaggregated Unbiased Molecular Dynamics (UUMD), we reconstructed the binding pathway of a HTLV-1 protease inhibitor, Indinavir, to find the details of the binding pathway, the influential residues, and also the stable states of the binding pathway. We achieved the native conformation of the inhibitor in 6 rounds, 360 replicas by performing over 4 micro-seconds of UMD simulations. We found 3 Intermediate states between the solvated state and the native conformation state in the binding pathway. We also discovered that aromatic residues such as Trp98 and Trp98', catalytic residues Asp32 and Asp32', and the flap region's residues have the most influential roles in the binding pathway and also have the most contribution to the total interaction energies. We believe that the details found in this study would be a great guide for developing new treatment solutions against the HTLV-1 virus by inhibiting the HTLV-1 protease." @default.
• W4200486579 created "2021-12-31" @default.
• W4200486579 creator A5023630326 @default.
• W4200486579 creator A5048237602 @default.
• W4200486579 date "2022-02-01" @default.
• W4200486579 modified "2023-10-16" @default.
• W4200486579 title "Reconstruction of the binding pathway of an anti-HIV drug, Indinavir, in complex with the HTLV-1 protease using unaggregated unbiased molecular dynamics simulation" @default.
• W4200486579 cites W1031578623 @default.
• W4200486579 cites W1847200962 @default.
• W4200486579 cites W1964912256 @default.
• W4200486579 cites W1975447903 @default.
• W4200486579 cites W1976499671 @default.
• W4200486579 cites W1989814214 @default.
• W4200486579 cites W1991667172 @default.
• W4200486579 cites W1992747869 @default.
• W4200486579 cites W2009923630 @default.
• W4200486579 cites W2011301426 @default.
• W4200486579 cites W2012349173 @default.
• W4200486579 cites W2024491456 @default.
• W4200486579 cites W2029667189 @default.
• W4200486579 cites W2030855766 @default.
• W4200486579 cites W2038244272 @default.
• W4200486579 cites W2038661428 @default.
• W4200486579 cites W2040466820 @default.
• W4200486579 cites W2044172327 @default.
• W4200486579 cites W2045683699 @default.
• W4200486579 cites W2049617698 @default.
• W4200486579 cites W2051381895 @default.
• W4200486579 cites W2051613968 @default.
• W4200486579 cites W2057477511 @default.
• W4200486579 cites W2067174909 @default.
• W4200486579 cites W2069505357 @default.
• W4200486579 cites W2080317864 @default.
• W4200486579 cites W2081693079 @default.
• W4200486579 cites W2102174621 @default.
• W4200486579 cites W2128572087 @default.
• W4200486579 cites W2130479394 @default.
• W4200486579 cites W2146375628 @default.
• W4200486579 cites W2207640539 @default.
• W4200486579 cites W2267582375 @default.
• W4200486579 cites W2769626066 @default.
• W4200486579 cites W2883643505 @default.
• W4200486579 cites W3010353326 @default.
• W4200486579 cites W3021562277 @default.
• W4200486579 cites W3033827960 @default.
• W4200486579 doi "https://doi.org/10.1016/j.compbiolchem.2021.107616" @default.
• W4200486579 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34883394" @default.
• W4200486579 hasPublicationYear "2022" @default.
• W4200486579 type Work @default.
• W4200486579 citedByCount "1" @default.
• W4200486579 countsByYear W42004865792022 @default.
• W4200486579 crossrefType "journal-article" @default.
• W4200486579 hasAuthorship W4200486579A5023630326 @default.
• W4200486579 hasAuthorship W4200486579A5048237602 @default.
• W4200486579 hasBestOaLocation W42004865792 @default.
• W4200486579 hasConcept C107824862 @default.
• W4200486579 hasConcept C142462285 @default.
• W4200486579 hasConcept C159047783 @default.
• W4200486579 hasConcept C181199279 @default.
• W4200486579 hasConcept C185592680 @default.
• W4200486579 hasConcept C2522874641 @default.
• W4200486579 hasConcept C2776714187 @default.
• W4200486579 hasConcept C2777210460 @default.
• W4200486579 hasConcept C2777583353 @default.
• W4200486579 hasConcept C2781143361 @default.
• W4200486579 hasConcept C2993143319 @default.
• W4200486579 hasConcept C3013748606 @default.
• W4200486579 hasConcept C51639874 @default.
• W4200486579 hasConcept C55493867 @default.
• W4200486579 hasConcept C70721500 @default.
• W4200486579 hasConcept C71240020 @default.
• W4200486579 hasConcept C86803240 @default.
• W4200486579 hasConceptScore W4200486579C107824862 @default.
• W4200486579 hasConceptScore W4200486579C142462285 @default.
• W4200486579 hasConceptScore W4200486579C159047783 @default.
• W4200486579 hasConceptScore W4200486579C181199279 @default.
• W4200486579 hasConceptScore W4200486579C185592680 @default.
• W4200486579 hasConceptScore W4200486579C2522874641 @default.
• W4200486579 hasConceptScore W4200486579C2776714187 @default.
• W4200486579 hasConceptScore W4200486579C2777210460 @default.
• W4200486579 hasConceptScore W4200486579C2777583353 @default.
• W4200486579 hasConceptScore W4200486579C2781143361 @default.
• W4200486579 hasConceptScore W4200486579C2993143319 @default.
• W4200486579 hasConceptScore W4200486579C3013748606 @default.
• W4200486579 hasConceptScore W4200486579C51639874 @default.
• W4200486579 hasConceptScore W4200486579C55493867 @default.
• W4200486579 hasConceptScore W4200486579C70721500 @default.
• W4200486579 hasConceptScore W4200486579C71240020 @default.
• W4200486579 hasConceptScore W4200486579C86803240 @default.
• W4200486579 hasFunder F4320324866 @default.
• W4200486579 hasLocation W42004865791 @default.
• W4200486579 hasLocation W42004865792 @default.
• W4200486579 hasLocation W42004865793 @default.
• W4200486579 hasOpenAccess W4200486579 @default.
• W4200486579 hasPrimaryLocation W42004865791 @default.
• W4200486579 hasRelatedWork W1847200962 @default.
• W4200486579 hasRelatedWork W1984498107 @default.
• W4200486579 hasRelatedWork W2153074453 @default.

• next