FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3148229899> ?p ?o ?g. }

• W3148229899 endingPage "2938" @default.
• W3148229899 startingPage "2928" @default.
• W3148229899 abstract "Chagas disease, is a chronic parasitic infection caused by protozoan parasites belonging to the genus Trypanosoma. New therapies for Chagas infections are urgently needed and represent a major challenge in medicinal chemistry. As part of these efforts, we recently designed and synthesized a series of molecular hybrids bearing quinoline and hydrazones moieties, with some of them displaying higher anti-trypanosomal activities than benznidazole. Thus, the current work is focused on proposing a plausible action mechanism by which the most active compounds inhibited T. cruzi growth based on multilevel computational approaches. Docking showed that for the best binders there was a marked preference for binding to dihydrofolate reductase (DHFR) over cruzipain (around −9.0 kcal/mol). MD simulations not only validate the reliability of docking predictions, but showed that the ligand-receptor complex was stable during the extended 50 ns simulations inside the active site (RMSD value of 1.96±0.34 Å). Furthermore, MM/PBSA studies also affirm the docking results. The MM/PBSA method revealed that most of the residues involved in the binding event are hydrophobic in nature, which are in accordance with those aminoacids essential in the DHFR function. Satisfactory pharmacokinetics profiles were also estimated for the top-three active compounds. Finally, the results suggested that the active hybrids might act by inhibiting DHFR activity within T. cruzi, making them a privileged scaffold that can be used in future anti-Chagas drug development." @default.
• W3148229899 created "2021-04-13" @default.
• W3148229899 creator A5011388645 @default.
• W3148229899 creator A5033026791 @default.
• W3148229899 creator A5046412795 @default.
• W3148229899 date "2021-03-26" @default.
• W3148229899 modified "2023-10-16" @default.
• W3148229899 title "Biologically Active Quinoline‐Hydrazone Conjugates as Potential <i>Trypanosoma cruzi</i> DHFR‐TS Inhibitors: Docking, Molecular Dynamics, MM/PBSA and Drug‐Likeness Studies" @default.
• W3148229899 cites W1603759615 @default.
• W3148229899 cites W1972963629 @default.
• W3148229899 cites W1975492167 @default.
• W3148229899 cites W1977554083 @default.
• W3148229899 cites W1995943940 @default.
• W3148229899 cites W2003356525 @default.
• W3148229899 cites W2007688577 @default.
• W3148229899 cites W2009972285 @default.
• W3148229899 cites W2012221511 @default.
• W3148229899 cites W2014189709 @default.
• W3148229899 cites W2016339689 @default.
• W3148229899 cites W2020150601 @default.
• W3148229899 cites W2028017747 @default.
• W3148229899 cites W2031348815 @default.
• W3148229899 cites W2033495141 @default.
• W3148229899 cites W2033634323 @default.
• W3148229899 cites W2056877380 @default.
• W3148229899 cites W2063720007 @default.
• W3148229899 cites W2065590304 @default.
• W3148229899 cites W2065701763 @default.
• W3148229899 cites W2071804770 @default.
• W3148229899 cites W2078137630 @default.
• W3148229899 cites W2082647909 @default.
• W3148229899 cites W2086895937 @default.
• W3148229899 cites W2086948141 @default.
• W3148229899 cites W2103300124 @default.
• W3148229899 cites W2105898915 @default.
• W3148229899 cites W2109941000 @default.
• W3148229899 cites W2120644129 @default.
• W3148229899 cites W2122320140 @default.
• W3148229899 cites W2135193909 @default.
• W3148229899 cites W2138859411 @default.
• W3148229899 cites W2146126160 @default.
• W3148229899 cites W2163861593 @default.
• W3148229899 cites W2180695056 @default.
• W3148229899 cites W2307684609 @default.
• W3148229899 cites W2404655320 @default.
• W3148229899 cites W2547331993 @default.
• W3148229899 cites W2572346599 @default.
• W3148229899 cites W2586932891 @default.
• W3148229899 cites W2757491466 @default.
• W3148229899 cites W2783351753 @default.
• W3148229899 cites W2885456953 @default.
• W3148229899 cites W2902000771 @default.
• W3148229899 cites W2951977095 @default.
• W3148229899 cites W2954563915 @default.
• W3148229899 cites W3006513291 @default.
• W3148229899 cites W3012026414 @default.
• W3148229899 cites W3042601174 @default.
• W3148229899 cites W4248107770 @default.
• W3148229899 cites W898985169 @default.
• W3148229899 doi "https://doi.org/10.1002/slct.202100238" @default.
• W3148229899 hasPublicationYear "2021" @default.
• W3148229899 type Work @default.
• W3148229899 sameAs 3148229899 @default.
• W3148229899 citedByCount "4" @default.
• W3148229899 countsByYear W31482298992022 @default.
• W3148229899 countsByYear W31482298992023 @default.
• W3148229899 crossrefType "journal-article" @default.
• W3148229899 hasAuthorship W3148229899A5011388645 @default.
• W3148229899 hasAuthorship W3148229899A5033026791 @default.
• W3148229899 hasAuthorship W3148229899A5046412795 @default.
• W3148229899 hasConcept C104317684 @default.
• W3148229899 hasConcept C112418997 @default.
• W3148229899 hasConcept C136764020 @default.
• W3148229899 hasConcept C159047783 @default.
• W3148229899 hasConcept C159110408 @default.
• W3148229899 hasConcept C178790620 @default.
• W3148229899 hasConcept C181199279 @default.
• W3148229899 hasConcept C185592680 @default.
• W3148229899 hasConcept C2776309666 @default.
• W3148229899 hasConcept C2777625466 @default.
• W3148229899 hasConcept C2779502636 @default.
• W3148229899 hasConcept C2781320022 @default.
• W3148229899 hasConcept C41008148 @default.
• W3148229899 hasConcept C41183919 @default.
• W3148229899 hasConcept C41685203 @default.
• W3148229899 hasConcept C55493867 @default.
• W3148229899 hasConcept C71240020 @default.
• W3148229899 hasConcept C71924100 @default.
• W3148229899 hasConcept C71928629 @default.
• W3148229899 hasConcept C86803240 @default.
• W3148229899 hasConceptScore W3148229899C104317684 @default.
• W3148229899 hasConceptScore W3148229899C112418997 @default.
• W3148229899 hasConceptScore W3148229899C136764020 @default.
• W3148229899 hasConceptScore W3148229899C159047783 @default.
• W3148229899 hasConceptScore W3148229899C159110408 @default.
• W3148229899 hasConceptScore W3148229899C178790620 @default.
• W3148229899 hasConceptScore W3148229899C181199279 @default.
• W3148229899 hasConceptScore W3148229899C185592680 @default.

• next