FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386083652> ?p ?o ?g. }

• W4386083652 endingPage "23" @default.
• W4386083652 startingPage "1" @default.
• W4386083652 abstract "HDAC3 is an emerging target for the identification and discovery of novel drug candidates against several disease conditions including cancer. Here, a fragment-based non-linear machine learning (ML) method along with chemical space exploration followed by a structure-based binding mode of interaction analysis study was carried out on some HDAC3 inhibitors to obtain the key structural features modulating HDAC3 inhibition. Both the ML and chemical space analysis identified several physicochemical and structural properties namely lipophilicity, polar and relative polar surface area, arylcarboxamide moiety, bulky fused aromatic group, n-alkyl, and cinnamoyl moieties, the higher number of oxygen atoms, π-electrons for the substituted tetrahydrofuronaphthodioxolone moiety favorable for higher HDAC3 inhibition. Moreover, hydrogen bond forming capabilities, the length and substitution position of the linker moiety, the importance of phenyl ring in the linker motif, the contribution of heterocyclic cap moieties for effective inhibitor binding at the HDAC3 catalytic site that correspondingly affects the HDAC3 inhibitory potency. Again, macrocyclic ring structure and cyclohexyl cap moiety are responsible for lower HDAC3 inhibition. The MD simulation study of selected compounds explained strong binding patterns at the HDAC3 active site as evidenced by the lower RMSD and RMSF values. Nevertheless, it also explained the importance of the crucial structural fragments derived from the fragment-based analysis during ligand-enzyme interactions. Therefore, the outcomes of this current structural analysis will be a useful tool for fragment-based drug discovery of effective HDAC3 inhibitors for clinical therapeutics in the future.Communicated by Ramaswamy H. Sarma." @default.
• W4386083652 created "2023-08-24" @default.
• W4386083652 creator A5012603790 @default.
• W4386083652 creator A5015309237 @default.
• W4386083652 creator A5017266796 @default.
• W4386083652 creator A5036638461 @default.
• W4386083652 creator A5072437390 @default.
• W4386083652 creator A5092677621 @default.
• W4386083652 date "2023-08-23" @default.
• W4386083652 modified "2023-10-14" @default.
• W4386083652 title "Fragment-based structural exploration and chemico-biological interaction study of HDAC3 inhibitors through non-linear pattern recognition, chemical space, and binding mode of interaction analysis" @default.
• W4386083652 cites W1971849220 @default.
• W4386083652 cites W1973577140 @default.
• W4386083652 cites W1988195734 @default.
• W4386083652 cites W1995443851 @default.
• W4386083652 cites W1997355076 @default.
• W4386083652 cites W2050843217 @default.
• W4386083652 cites W2084194105 @default.
• W4386083652 cites W2086634221 @default.
• W4386083652 cites W2088794999 @default.
• W4386083652 cites W2095649738 @default.
• W4386083652 cites W2100002613 @default.
• W4386083652 cites W2133990480 @default.
• W4386083652 cites W2147524392 @default.
• W4386083652 cites W2159887157 @default.
• W4386083652 cites W2204695023 @default.
• W4386083652 cites W2477123926 @default.
• W4386083652 cites W2505921950 @default.
• W4386083652 cites W2613825731 @default.
• W4386083652 cites W2735702879 @default.
• W4386083652 cites W2753404870 @default.
• W4386083652 cites W2793371569 @default.
• W4386083652 cites W2899450762 @default.
• W4386083652 cites W2899473676 @default.
• W4386083652 cites W2906484686 @default.
• W4386083652 cites W2911964244 @default.
• W4386083652 cites W2915626801 @default.
• W4386083652 cites W2943851421 @default.
• W4386083652 cites W2966115457 @default.
• W4386083652 cites W2976557502 @default.
• W4386083652 cites W2981679558 @default.
• W4386083652 cites W2982188507 @default.
• W4386083652 cites W3000215297 @default.
• W4386083652 cites W3007284594 @default.
• W4386083652 cites W3007726756 @default.
• W4386083652 cites W3025750832 @default.
• W4386083652 cites W3100747183 @default.
• W4386083652 cites W3112376181 @default.
• W4386083652 cites W3114423549 @default.
• W4386083652 cites W3150076228 @default.
• W4386083652 cites W3164394298 @default.
• W4386083652 cites W3172226874 @default.
• W4386083652 cites W3176448552 @default.
• W4386083652 cites W3184944384 @default.
• W4386083652 cites W3195024395 @default.
• W4386083652 cites W3198699641 @default.
• W4386083652 cites W3205184771 @default.
• W4386083652 cites W3215730722 @default.
• W4386083652 cites W4280495270 @default.
• W4386083652 cites W4297990055 @default.
• W4386083652 cites W4309654865 @default.
• W4386083652 cites W4312052318 @default.
• W4386083652 doi "https://doi.org/10.1080/07391102.2023.2248509" @default.
• W4386083652 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37608752" @default.
• W4386083652 hasPublicationYear "2023" @default.
• W4386083652 type Work @default.
• W4386083652 citedByCount "0" @default.
• W4386083652 crossrefType "journal-article" @default.
• W4386083652 hasAuthorship W4386083652A5012603790 @default.
• W4386083652 hasAuthorship W4386083652A5015309237 @default.
• W4386083652 hasAuthorship W4386083652A5017266796 @default.
• W4386083652 hasAuthorship W4386083652A5036638461 @default.
• W4386083652 hasAuthorship W4386083652A5072437390 @default.
• W4386083652 hasAuthorship W4386083652A5092677621 @default.
• W4386083652 hasConcept C111919701 @default.
• W4386083652 hasConcept C164126121 @default.
• W4386083652 hasConcept C185592680 @default.
• W4386083652 hasConcept C2776568683 @default.
• W4386083652 hasConcept C2780557392 @default.
• W4386083652 hasConcept C41008148 @default.
• W4386083652 hasConcept C55493867 @default.
• W4386083652 hasConcept C71240020 @default.
• W4386083652 hasConcept C74187038 @default.
• W4386083652 hasConceptScore W4386083652C111919701 @default.
• W4386083652 hasConceptScore W4386083652C164126121 @default.
• W4386083652 hasConceptScore W4386083652C185592680 @default.
• W4386083652 hasConceptScore W4386083652C2776568683 @default.
• W4386083652 hasConceptScore W4386083652C2780557392 @default.
• W4386083652 hasConceptScore W4386083652C41008148 @default.
• W4386083652 hasConceptScore W4386083652C55493867 @default.
• W4386083652 hasConceptScore W4386083652C71240020 @default.
• W4386083652 hasConceptScore W4386083652C74187038 @default.
• W4386083652 hasFunder F4320335358 @default.
• W4386083652 hasLocation W43860836521 @default.
• W4386083652 hasLocation W43860836522 @default.
• W4386083652 hasOpenAccess W4386083652 @default.
• W4386083652 hasPrimaryLocation W43860836521 @default.
• W4386083652 hasRelatedWork W2025629520 @default.

• next