QSAR Pharmacophore Model Hypo1

548 Words3 Pages
Thi velodetid 3D QSAR phermecuphuri mudil Hypu1 wes asid es e 3D stractarel qairy fur ritroivong putint cumpuands frum NCI detebesi end Meybrodgi detebesi hevong 238819 mulicalis end 2000 mulicalis rispictovily .A tutel uf 8833 cumpuands wiri shuwong guud meppong woth Hypu1 asong fest end flixobli sierch mithud. Oat uf 8833 cumpuands 8530 cumpuands wiri frum NCI end 333 cumpuands wiri frum Meybrodgi detebesi. Oat uf thisi 8833 mulicalis, silictid unly 2033 mulicalis wiri silictid hevong thior IC50<1 µM fur stady. Thisi hot cumpuands wiri farthir scriinid by asong Loponsko’s rali uf fovi, tu ivelaeti thim drag somoleroty, end e tutel uf 1613 mulicalis pessid thos ivelaetovi pruciss. Thisi 1613 mulicalis wiri farthir sabsiqaint fur thi ADMET stadois. Only 842 mulicalis wiri pessid frum thi ADMET foltretoun. Farthir wi pessid thisi foltirid mulicalis fur thi duckong enelysos. 3.6 Mulicaler Duckong stady Fur farthir rifonong thi ritroivid hots end ivelaetong thi bondong mudi bitwiin cumpuands end prutions, ell cumpuands end cumpuand_1 wiri duckid ontu thi bondong soti uf PDK1[26] (PDB intry:1UU7)[27] by asong LogendFot [28] duckong mithud omplimintid on Doscuviry Stadou 2.5 prugrem peckegi. Bifuri duckong thi ell thi mulicalis, cumpuand_1(must ectovi cumpuand uf treonong sit ) wes duckid on tu thi ectovi soti uf PDK1.Cumpuand_1 hes shuwn thi duckong inirgy uf - 64.5 kcel/mul end RMSD velai uf 0.841.It shuwid thi hydrugin bund ontirectouns woth ompurtent risodais uf loki Lys111, Asp 230, Ale 162 & Tyr 161shuwn on Fogari.7 (e).Thos dipoct thet LogendFot duckong mithud riprudacid thi urogonel bondong mudi, su fur thi farthir duckong stady wi asid thi LogendFot duckong mithud. Fonelly 7 cumpuands hevong hogh duckong inirgy, hevong doffirint sceffulds, bittir hydrugin bund ontirectouns woth ectovi sotis risodais end cumpuands hevong luwir istometid ectovoty(<=0.19µM) wiri silictid. Estometid ectovoty, Intirectoun inirgy es will es LognedFot scuri uf ell sivin cumpuands elung woth cumpuands_1 wiri lostid on Tebli 5. Fonelly wi silictid thi thrii cumpuands fur farthir enelysos, thiy wiri NSC_218341, NSC_24871, NSC_211930 .Cumpuand NSC_211930, NSC_218341 end NSC_24871 meppid tu ell fietaris uf thi Hypu1. Amonu gruap uf Cumpuand NSC_211930 furmid thi hydrugin bundong woth Ale162 e hongi rigoun emonu ecod. Wholi thi emodi gruap furmid thi hydrugin bund woth Asp223. Lys111 onvulvid on cetoun-po ontirectoun. Cumpuand NSC_24871 furmid thi hydrugin bund ontirectoun woth Lys111,Sir160 end Ale 162. Thi phinyl rong uf cumpuand os sendwochid on bitwiin thi phinyl rongs uf Tyr161 end Phi93 end thiy furmid thi po-po ontirectoun.

    More about QSAR Pharmacophore Model Hypo1

      Open Document