FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2034970081> ?p ?o ?g. }

• W2034970081 abstract "Phosphodiesterase-2 (PDE2) is a key enzyme catalyzing hydrolysis of both cyclic adenosine monophosphate (cAMP) and cyclic guanosine monophosphate (cGMP) that serve as intracellular second messengers. PDE2 has been recognized as an attractive drug target, and selective inhibitors of PDE2 are expected to be promising candidates for the memory enhancer, antidepressant, and anxiolytic agent. In the present study, we examined the detailed binding structures and free energies for PDE2 interacting with a promising series of inhibitors, i.e., benzo[1,4]diazepin-2-one derivatives, by carrying out molecular docking, molecular dynamics (MD) simulations, binding free energy calculations, and binding energy decompositions. The computational results provide valuable insights into the detailed enzyme-inhibitor binding modes including important intermolecular interactions, e.g., the π-π stacking interactions with the common benzo[1,4]diazepin-2-one scaffold of the inhibitors, hydrogen bonding and hydrophobic interactions with the substituents on the benzo[1,4]diazepin-2-one scaffold. Future rational design of new, more potent inhibitors of PDE2 should carefully account for all of these favorable intermolecular interactions. By use of the MD-simulated binding structures, the calculated binding free energies are in good agreement with the experimental activity data for all of the examined benzo[1,4]diazepin-2-one derivatives. The enzyme-inhibitor binding modes determined and the agreement between the calculated and experimental results are expected to be valuable for future rational design of more potent inhibitors of PDE2." @default.
• W2034970081 created "2016-06-24" @default.
• W2034970081 creator A5003642180 @default.
• W2034970081 creator A5015099764 @default.
• W2034970081 creator A5037378495 @default.
• W2034970081 creator A5076680879 @default.
• W2034970081 creator A5089397318 @default.
• W2034970081 date "2010-11-15" @default.
• W2034970081 modified "2023-09-23" @default.
• W2034970081 title "Computational Determination of Binding Structures and Free Energies of Phosphodiesterase-2 with Benzo[1,4]diazepin-2-one Derivatives" @default.
• W2034970081 cites W1511208409 @default.
• W2034970081 cites W1551150403 @default.
• W2034970081 cites W1559386011 @default.
• W2034970081 cites W1605578858 @default.
• W2034970081 cites W1829776237 @default.
• W2034970081 cites W1939317253 @default.
• W2034970081 cites W1965189532 @default.
• W2034970081 cites W1968892335 @default.
• W2034970081 cites W1975580333 @default.
• W2034970081 cites W1977467384 @default.
• W2034970081 cites W1980790072 @default.
• W2034970081 cites W1980933072 @default.
• W2034970081 cites W1986284965 @default.
• W2034970081 cites W1995705468 @default.
• W2034970081 cites W1997222968 @default.
• W2034970081 cites W1998657139 @default.
• W2034970081 cites W1998836600 @default.
• W2034970081 cites W2000588442 @default.
• W2034970081 cites W2001906819 @default.
• W2034970081 cites W2002444432 @default.
• W2034970081 cites W2004177921 @default.
• W2034970081 cites W2004567605 @default.
• W2034970081 cites W2012155961 @default.
• W2034970081 cites W2019186446 @default.
• W2034970081 cites W2022595302 @default.
• W2034970081 cites W2032670827 @default.
• W2034970081 cites W2034192743 @default.
• W2034970081 cites W2035266068 @default.
• W2034970081 cites W2035292911 @default.
• W2034970081 cites W2040734770 @default.
• W2034970081 cites W2043182822 @default.
• W2034970081 cites W2044668344 @default.
• W2034970081 cites W2046983748 @default.
• W2034970081 cites W2048099169 @default.
• W2034970081 cites W2050893750 @default.
• W2034970081 cites W2051568142 @default.
• W2034970081 cites W2057582969 @default.
• W2034970081 cites W2058052041 @default.
• W2034970081 cites W2058959137 @default.
• W2034970081 cites W2060664205 @default.
• W2034970081 cites W2062343706 @default.
• W2034970081 cites W2064579697 @default.
• W2034970081 cites W2067174909 @default.
• W2034970081 cites W2068672372 @default.
• W2034970081 cites W2071919488 @default.
• W2034970081 cites W2078283562 @default.
• W2034970081 cites W2079820388 @default.
• W2034970081 cites W2081192590 @default.
• W2034970081 cites W2089850908 @default.
• W2034970081 cites W2090408940 @default.
• W2034970081 cites W2094346633 @default.
• W2034970081 cites W2097227335 @default.
• W2034970081 cites W2102537419 @default.
• W2034970081 cites W2106140689 @default.
• W2034970081 cites W2107029002 @default.
• W2034970081 cites W2118462346 @default.
• W2034970081 cites W2143070083 @default.
• W2034970081 cites W2144775933 @default.
• W2034970081 cites W2157877443 @default.
• W2034970081 cites W2158254472 @default.
• W2034970081 cites W2166071640 @default.
• W2034970081 cites W2172258989 @default.
• W2034970081 cites W343086395 @default.
• W2034970081 doi "https://doi.org/10.1021/jp1086416" @default.
• W2034970081 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3072033" @default.
• W2034970081 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21077589" @default.
• W2034970081 hasPublicationYear "2010" @default.
• W2034970081 type Work @default.
• W2034970081 sameAs 2034970081 @default.
• W2034970081 citedByCount "23" @default.
• W2034970081 countsByYear W20349700812012 @default.
• W2034970081 countsByYear W20349700812013 @default.
• W2034970081 countsByYear W20349700812014 @default.
• W2034970081 countsByYear W20349700812015 @default.
• W2034970081 countsByYear W20349700812016 @default.
• W2034970081 countsByYear W20349700812017 @default.
• W2034970081 countsByYear W20349700812020 @default.
• W2034970081 countsByYear W20349700812021 @default.
• W2034970081 countsByYear W20349700812023 @default.
• W2034970081 crossrefType "journal-article" @default.
• W2034970081 hasAuthorship W2034970081A5003642180 @default.
• W2034970081 hasAuthorship W2034970081A5015099764 @default.
• W2034970081 hasAuthorship W2034970081A5037378495 @default.
• W2034970081 hasAuthorship W2034970081A5076680879 @default.
• W2034970081 hasAuthorship W2034970081A5089397318 @default.
• W2034970081 hasBestOaLocation W20349700812 @default.
• W2034970081 hasConcept C112887158 @default.
• W2034970081 hasConcept C121332964 @default.
• W2034970081 hasConcept C147597530 @default.
• W2034970081 hasConcept C159110408 @default.

• next