Matches in SemOpenAlex for { <https://semopenalex.org/work/W1966279655> ?p ?o ?g. }
- W1966279655 endingPage "703" @default.
- W1966279655 startingPage "694" @default.
- W1966279655 abstract "Abstract A quantitative structure‐activity relationship study was carried out on a series of cyclic urea type HIV‐1 protease inhibitors. In order to determine the atomic and electronic mechanisms in detail, three‐dimensional and electronic descriptors were calculated with the molecular dynamics and ab initio fragment molecular orbital calculation of the whole complex structure of HIV‐1 protease with each inhibitor. Two descriptors showing correlation with the inhibitory potency were the total interaction energy and the change in the accessible surface area on complex formation with HIV‐1 protease. The major contributions to the total electronic interaction energy were found to be from Asp25/25′, Asp30/30′ and Ile50/50′. The interaction energy with Asp30/30' was nicely correlated with the total electronic interaction energy and also with the charge transfer from Asp30/30′, which is in close contact with the substituted moiety in each inhibitor. As well as the hydrophobic interaction, the charge redistribution among the inhibitor and surrounding residues was suggested to govern the variation in the inhibitory potency. The results obtained in this work can help us to reinterpret the classical QSAR descriptors proposed by Garg et al." @default.
- W1966279655 created "2016-06-24" @default.
- W1966279655 creator A5047378532 @default.
- W1966279655 creator A5081907264 @default.
- W1966279655 creator A5083048903 @default.
- W1966279655 date "2008-06-01" @default.
- W1966279655 modified "2023-10-18" @default.
- W1966279655 title "QSAR Study of Cyclic Urea Type HIV-1 PR Inhibitors Using <i>Ab Initio</i> MO Calculation of Their Complex Structures with HIV-1 PR" @default.
- W1966279655 cites W1515152102 @default.
- W1966279655 cites W1573009101 @default.
- W1966279655 cites W1650728208 @default.
- W1966279655 cites W1963775782 @default.
- W1966279655 cites W1969145173 @default.
- W1966279655 cites W1974224443 @default.
- W1966279655 cites W1976161355 @default.
- W1966279655 cites W1980949045 @default.
- W1966279655 cites W1982264103 @default.
- W1966279655 cites W1983066351 @default.
- W1966279655 cites W1984460643 @default.
- W1966279655 cites W1984492947 @default.
- W1966279655 cites W1986318301 @default.
- W1966279655 cites W1992856935 @default.
- W1966279655 cites W1995728387 @default.
- W1966279655 cites W1997523764 @default.
- W1966279655 cites W1998613783 @default.
- W1966279655 cites W1999724806 @default.
- W1966279655 cites W2004360551 @default.
- W1966279655 cites W2016245743 @default.
- W1966279655 cites W2019075139 @default.
- W1966279655 cites W2020652215 @default.
- W1966279655 cites W2022615103 @default.
- W1966279655 cites W2024006790 @default.
- W1966279655 cites W2030402747 @default.
- W1966279655 cites W2030841140 @default.
- W1966279655 cites W2035266068 @default.
- W1966279655 cites W2035400279 @default.
- W1966279655 cites W2043101472 @default.
- W1966279655 cites W2043429268 @default.
- W1966279655 cites W2063575274 @default.
- W1966279655 cites W2066109178 @default.
- W1966279655 cites W2072015854 @default.
- W1966279655 cites W2082101883 @default.
- W1966279655 cites W2086842104 @default.
- W1966279655 cites W2086994215 @default.
- W1966279655 cites W2093042791 @default.
- W1966279655 cites W2095148640 @default.
- W1966279655 cites W2105076265 @default.
- W1966279655 cites W2106140689 @default.
- W1966279655 cites W2114779636 @default.
- W1966279655 cites W2117573771 @default.
- W1966279655 cites W2118233996 @default.
- W1966279655 cites W2123166384 @default.
- W1966279655 cites W2131260498 @default.
- W1966279655 cites W2131288855 @default.
- W1966279655 cites W2133555349 @default.
- W1966279655 cites W2134289054 @default.
- W1966279655 cites W2147993766 @default.
- W1966279655 cites W2175970307 @default.
- W1966279655 cites W2210383985 @default.
- W1966279655 cites W2949745155 @default.
- W1966279655 cites W2950636979 @default.
- W1966279655 cites W2950919680 @default.
- W1966279655 cites W2951073242 @default.
- W1966279655 doi "https://doi.org/10.1002/qsar.200730108" @default.
- W1966279655 hasPublicationYear "2008" @default.
- W1966279655 type Work @default.
- W1966279655 sameAs 1966279655 @default.
- W1966279655 citedByCount "32" @default.
- W1966279655 countsByYear W19662796552012 @default.
- W1966279655 countsByYear W19662796552014 @default.
- W1966279655 countsByYear W19662796552015 @default.
- W1966279655 countsByYear W19662796552016 @default.
- W1966279655 countsByYear W19662796552017 @default.
- W1966279655 countsByYear W19662796552018 @default.
- W1966279655 countsByYear W19662796552019 @default.
- W1966279655 countsByYear W19662796552020 @default.
- W1966279655 countsByYear W19662796552023 @default.
- W1966279655 crossrefType "journal-article" @default.
- W1966279655 hasAuthorship W1966279655A5047378532 @default.
- W1966279655 hasAuthorship W1966279655A5081907264 @default.
- W1966279655 hasAuthorship W1966279655A5083048903 @default.
- W1966279655 hasConcept C105302883 @default.
- W1966279655 hasConcept C139358910 @default.
- W1966279655 hasConcept C147597530 @default.
- W1966279655 hasConcept C164126121 @default.
- W1966279655 hasConcept C17744445 @default.
- W1966279655 hasConcept C178790620 @default.
- W1966279655 hasConcept C181199279 @default.
- W1966279655 hasConcept C185592680 @default.
- W1966279655 hasConcept C199539241 @default.
- W1966279655 hasConcept C22499117 @default.
- W1966279655 hasConcept C2776568683 @default.
- W1966279655 hasConcept C2776714187 @default.
- W1966279655 hasConcept C2777529809 @default.
- W1966279655 hasConcept C2777583353 @default.
- W1966279655 hasConcept C2781442258 @default.
- W1966279655 hasConcept C32909587 @default.
- W1966279655 hasConcept C59593255 @default.