Matches in SemOpenAlex for { <https://semopenalex.org/work/W4224277762> ?p ?o ?g. }
- W4224277762 endingPage "646" @default.
- W4224277762 startingPage "629" @default.
- W4224277762 abstract "Epidermal growth factor receptor (EGFR), a member of ErbB family of receptor tyrosine kinases, is reportedly overexpressed in various types of human malignancies. Curcumin, a derived phytochemical compound, has demonstrated antiproliferative effects in various cancer cell lines. Since curcumin degrades into different bioactive compounds, attention has been drawn to analyze if these degradation products are primarily responsible for the observed biological activity of curcumin. In the current work 11 degradation products of curcumin were selected and assessed for their drug likeness, ADME and toxicity properties using a diverse range of advanced computational methods. Binding characteristics of EGFR with these ligand molecules were examined using in silico single ligand molecular docking and multi-ligand simultaneous docking (MLSD) methods. Spiroepoxide, one intermediate product of spontaneous oxidation of curcumin, docked with minimum energy ([Formula: see text]9.123[Formula: see text]kcal/mol) as compared to parent curcumin and co-crystallized Erlotinib inhibitor. Vina score for simultaneously docked autooxidation compounds at the binding site of EGFR, where one ligand was curcumin, was lower than the predicted binding energies of singly docked compounds, thus indicating that curcumin-derived compounds produced by the oxidative pathway do take part along with curcumin in inhibiting EGFR. The best ‘posed’ complex, spiroepoxide bound to EGFR, was chosen for MD simulation to examine the stability of this protein–ligand complex." @default.
- W4224277762 created "2022-04-26" @default.
- W4224277762 creator A5013115752 @default.
- W4224277762 date "2022-05-20" @default.
- W4224277762 modified "2023-10-18" @default.
- W4224277762 title "Virtual Screening and Molecular Docking Analysis of Degradation Products of Curcumin as Inhibitors of EGFR" @default.
- W4224277762 cites W1031578623 @default.
- W4224277762 cites W1851691379 @default.
- W4224277762 cites W1881444267 @default.
- W4224277762 cites W1981737096 @default.
- W4224277762 cites W1982411340 @default.
- W4224277762 cites W1987712541 @default.
- W4224277762 cites W2009867031 @default.
- W4224277762 cites W2021018857 @default.
- W4224277762 cites W2028046413 @default.
- W4224277762 cites W2029526231 @default.
- W4224277762 cites W2029667189 @default.
- W4224277762 cites W2033700747 @default.
- W4224277762 cites W2034123367 @default.
- W4224277762 cites W2039704588 @default.
- W4224277762 cites W2049390023 @default.
- W4224277762 cites W2053174787 @default.
- W4224277762 cites W2056812738 @default.
- W4224277762 cites W2072175441 @default.
- W4224277762 cites W2074473216 @default.
- W4224277762 cites W2083336366 @default.
- W4224277762 cites W2111109297 @default.
- W4224277762 cites W2133051701 @default.
- W4224277762 cites W2153040778 @default.
- W4224277762 cites W2153325563 @default.
- W4224277762 cites W2160310346 @default.
- W4224277762 cites W2169678694 @default.
- W4224277762 cites W2183050958 @default.
- W4224277762 cites W2296019278 @default.
- W4224277762 cites W2358887765 @default.
- W4224277762 cites W2399949140 @default.
- W4224277762 cites W2419364875 @default.
- W4224277762 cites W2508597903 @default.
- W4224277762 cites W2549976854 @default.
- W4224277762 cites W2559748264 @default.
- W4224277762 cites W2565605993 @default.
- W4224277762 cites W2577602669 @default.
- W4224277762 cites W2578119541 @default.
- W4224277762 cites W2593011550 @default.
- W4224277762 cites W2593436234 @default.
- W4224277762 cites W2606142660 @default.
- W4224277762 cites W2615601352 @default.
- W4224277762 cites W2766083858 @default.
- W4224277762 cites W2767336741 @default.
- W4224277762 cites W2787199040 @default.
- W4224277762 cites W2799887168 @default.
- W4224277762 cites W2801088198 @default.
- W4224277762 cites W2803636650 @default.
- W4224277762 cites W2804692670 @default.
- W4224277762 cites W2888400067 @default.
- W4224277762 cites W2891890452 @default.
- W4224277762 cites W2903084459 @default.
- W4224277762 cites W2904071873 @default.
- W4224277762 cites W2905084846 @default.
- W4224277762 cites W2956951778 @default.
- W4224277762 cites W2981786407 @default.
- W4224277762 cites W2998373981 @default.
- W4224277762 cites W3001022681 @default.
- W4224277762 cites W3005943777 @default.
- W4224277762 cites W3009608204 @default.
- W4224277762 cites W3037267718 @default.
- W4224277762 cites W3092207625 @default.
- W4224277762 cites W3097145107 @default.
- W4224277762 cites W3116610475 @default.
- W4224277762 cites W3137871973 @default.
- W4224277762 cites W3168367760 @default.
- W4224277762 cites W3168436232 @default.
- W4224277762 cites W3175285609 @default.
- W4224277762 cites W3188779226 @default.
- W4224277762 cites W3199840812 @default.
- W4224277762 cites W4229582703 @default.
- W4224277762 doi "https://doi.org/10.1142/s2737416522500247" @default.
- W4224277762 hasPublicationYear "2022" @default.
- W4224277762 type Work @default.
- W4224277762 citedByCount "1" @default.
- W4224277762 countsByYear W42242777622023 @default.
- W4224277762 crossrefType "journal-article" @default.
- W4224277762 hasAuthorship W4224277762A5013115752 @default.
- W4224277762 hasConcept C103697762 @default.
- W4224277762 hasConcept C104317684 @default.
- W4224277762 hasConcept C116569031 @default.
- W4224277762 hasConcept C159110408 @default.
- W4224277762 hasConcept C170493617 @default.
- W4224277762 hasConcept C185592680 @default.
- W4224277762 hasConcept C202751555 @default.
- W4224277762 hasConcept C2775905019 @default.
- W4224277762 hasConcept C2777506169 @default.
- W4224277762 hasConcept C2778087573 @default.
- W4224277762 hasConcept C2778250585 @default.
- W4224277762 hasConcept C2779438470 @default.
- W4224277762 hasConcept C41685203 @default.
- W4224277762 hasConcept C55493867 @default.
- W4224277762 hasConcept C56173144 @default.