2007
DOI: 10.1002/chem.200700661
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Improved Cyclodextrin‐Based Receptors for Camptothecin by Inverse Virtual Screening

Abstract: We report the computer-aided optimization of a synthetic receptor for a given guest molecule, based on inverse virtual screening of receptor libraries. As an example, a virtual set of beta-cyclodextrin (beta-CD) derivatives was generated as receptor candidates for the anticancer drug camptothecin. We applied the two docking tools AutoDock and GlamDock to generate camptothecin complexes of every candidate receptor. Scoring functions were used to rank all generated complexes. From the 10 % top-ranking candidates… Show more

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Cited by 60 publications
(59 citation statements)
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“…[55][56][57] Guests 2 and 3 contain alkyl linkers of differing length which will affect the rate of reaction with CD 1 and the propensity to form an intramolecular self-inclusion complex following monoderivatization. [45] The guests were activated as esters of salicylic acid to increaset he guests'a queous solubility and to provide favorable electrostatic interactions between the activated ester and the primary amines of 1.…”
Section: Resultsmentioning
confidence: 99%
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“…[55][56][57] Guests 2 and 3 contain alkyl linkers of differing length which will affect the rate of reaction with CD 1 and the propensity to form an intramolecular self-inclusion complex following monoderivatization. [45] The guests were activated as esters of salicylic acid to increaset he guests'a queous solubility and to provide favorable electrostatic interactions between the activated ester and the primary amines of 1.…”
Section: Resultsmentioning
confidence: 99%
“…[43,44] Using covalent capture, we reported the selectivem onoderivatization of heptakis[6-deoxy-6-(2-aminoethylsulfanyl)]-b-CD (1). [45] Host-guest complexation between 1 and at hioester functionalized7 -diethylaminocoumarin-3-carboxylic acid (DEAC) guest (first-generation guest, FFG)f acilitated S!Na cyl transfer with rate acceleration and high monoderivatization selectivity (Scheme 1). [45] The high selectivity of this reactioni s the result of self-inclusion complex formationo ft he monoderivatizedp roduct, which preventsa ssociation of additional activated guestsa nd limits furthera cylations.…”
Section: Introductionmentioning
confidence: 98%
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“…The resulting CD derivatives, such as hydroxypropyl-CD, often show higher solubility in water and lower toxicity than the corresponding native CDs [20]. Amino functionalities have been multivalently attached to CDs via thioether linkages at the primary positions leading to highly water-soluble CD derivatives, which show improved binding affinities and aqueous solubilities compared to native CDs [21][22][23]. CDs can complex not only monomeric guests but also polymeric ones.…”
Section: Introductionmentioning
confidence: 99%