Sam, Reyhaneh

Simorgh Research Repository

lt.. tYo?br y'\ (. ,,(J;t'ff;$ffi;iNW"aa/,lhi4tryJU.$ c.tLrr .-;;lr+ d/UJi J ,#k g3,b .K;tsd:-,l-: f * :,giL3;1":,rt;ii,,,5)L3 js e-* Sl-i, a,U,,rU-U-: ;lgp- Uil (,rJri Jr^l-l)-\-:-,+-o-"U1a_-1 ;!c;* "r)*$'l- 'J:,;Jt' 'i r**!ils* $rs -rJr,. H:" 'i\3ns. oq u\;]i.' i\-\([l-' i^ -r! @r.c,l*, ,-'l=*, ,r..l I i l\i'i l;v:bJ'"r1, I,:y'v!d\ tr"ri\ o!"* ; ! IKerman IJniversitv of Medical SciencesSchool of PharmacyPharm. D ThesisTitle:Synthesis and Molecular Docking of 2-Methfl-S-nitro-1-(2-(halophenoxy)ethyl)-lH-imidazole Derivatives as Potential Biologically Active Agentsb)'tRe,r'haneh San'rSupen-isors:Dr. Ehsan Fagh ihni i rzac-iDr. N,{ehdi AbaszadehAutumn 2017 Tliesis l-o:9-1it: \lL.4-v 'J )>-:);-a-,b?G.t"SF! *t::3,;F.-:',a3;l:,JL;--;rt -.s-"au *".,, -:.c)3,a\:a."-u,.--'L -.: .S .:--/ -.j--;:.j.---*l c-Lj :.o,.,") _---";l) -+-"LL ol.;q;':I;-q ! --i:-,-); -:L:0". .r.5 J-j:i jU-* -rl ;U ,:" : 3 -- jl 3-;;l: 51.r-^-"L jl ;1. ,o a S: o-,ni -:L^.l! S r:-u: J'l=:-,- ;* G::,-:.k+ -\,-;: -::L-o-.l: o*: '-ij,,=^;=il-'i *xr:=^^)-,-r. r<LAj :: ,,\ ,-S- -* ,-,1 -.: .;*l ";:L- jr:*3 -*r: :! ,--* Gi-"-.--.;--" -" L^=;-K* j-.-*r[p .r: a;;L: -,EL -(, -,,Lt -i r-t- gL^J;{-- -};-< ,.ri3-,1: _.^J ;:.;- -1-*,-s..j:t) j!1Si ;\ .?.. r> +5 -u:L.r" J;;lr*t -f;-V-;.-1-c Grt;L ;,-l ;l .r.(,- .-L;!-..-0 ;;{-- ,*a..*y , j-l- _,--njJ -: .:;l; )f } ...} J_r;L;.-*1 .J;;l-U .J;jl-l::i -U,L*-S .\; €-)i. );-* zi+),-:l jl {,t- ;U:;- ,1 -<:lJ.-: ciL. ; -13;ll*.1 }-Y-;_.=.,,-Ll_r .-E;l: ;!f_; .-,-! ,:-; -:rL;L 6 ,-f .-*r . _;;l_5 crlff ,*Ll ,i ,31;l ;: ) *-(5t, ;): -;\s:Li:-l L ,:r1; b-.F,1 -F -,: .r^,e -;,i ,5 FabH o. [s;l -1'r^=.:.:--\ ,:s 3 :1,J ,.s-:j r::" J:9,-.NO.r.-1/\N -*. ^l-oHI,No: -..\.''=1 () f-Y' ;-l!---.-^. _t\-\_-i () \\lo-O- --1, )-s-c,\ ,// llo,,,r-1 J\-7'R.NOz/< z\*Y *"-,,-ol*;,'|*4a-eI(,CtO:, E0-90'CiI l: \l6.,,v u,'>_** .,*r: .,,.-jl I3CN\{R ; ,HN\IR "IR ,:,.-l_.c_" J"_-; t-.1_rL>LaOpen .1 ';r1".;1 .:1i:-.1 !; ---- CherlDrarl \',tl?,: j) -<i.: j;,--:_,--a,.,.5 );J^ :,!f,paib -[_*.! f'3 ;\';-;.. z.,\utc,Dock :\;.\1-r. ]"-,- .:Lr-':-.I -.1_. j -l-; r::+t Ls;I ;:,1 Babel.J;;iL-;: Prolein Data Bank ---L rl -_-i -,F--_._iL l-U -r,q +L=.: _.:.-r,-L;.,:i,: a-( -GII-C ri "l-6's 3! ,..lji-r- ,"L 0.,.*.,(c, , ^i! <1-";1 ." oL-l ti -,l,.l .rFj" S;L*J-I" :;- AuloDock;1.2 :\.f\?; l--,j,*-.:o o-L- .r>l -L _!! aI-'_-YS;.L(:Lri ;; - ji- L;1"::- _/l;,5 r:1>;L:l lrCN\{R. rrHNttiL.lii...<l-,.-rj,:7,-hJ.J:i:,,r-;j ::- )\\, J* jG -Lil S-,:\ Jr<i:",._<_r*l.-l-u _;_.;li- -r.t e--r1 .,.:.1*': " .-L-A -L --.L o. * AGL i -::',:: .S -! -! FabH jl*-r .'-(,! ,:Enslish AbstractIntroduction: Nou'adals. due to rranv vears of '.akiirs antrl-,acterial trntifirnlal aniantiprotozoal drugs. lrurnan has f-aced drug resistance. It is predicteri that dealh causedb1' drLtg resistance n'i11 surpass tire death fr,lr.n cancer iir 1'utr.rre. Thereltrre. siuiiies doneb;" *orld"s pharntac-v researclrers har.: heert extenelr:d to srnthesis of'nin'compoundsuhich potentiailf infiuence micro-organisn-rs and protozc,a. One c1' the acceptablemelhods of Iredicinal chel'iristri researches is pr16,11sg{}1ron of ne\\' tltr-.lecules acsordin,,to l<tron'n prer,ious structlrl'es. One crf these sl,riictures is 5-i^,itlo-l-rletltrl intiJ.rzt'1e tir:.tis a cotnponent of 5cr,1e cliuqs such as \letrcnidazole. Tinidazole and Secniclazole. Inthe presetrt studt n,e propaSatr'd tlris nrolecLrle 1ui'ther ar:C sviithesized sonre of the neuderiratives of this f'amih,. Subsequentlr'- acc.'rdirrg to ihe previous reports 1br sinrii:lrcotnpounds aud their abilit;- to link to FairH enzlule" nen' sti:uctr-lres \\'err. sur\,er.:dus ing n'ic'Iecu Iar docliint approach.Procedure: First. the cornpounds of 3 arid 5a-e u'ere srnthesized accorcling to rir.-fbl I o$'i n-g rnechan i snr :lrl5a-eThe structnres of s\nthesized conrpolrncls n,;-re detentrined iri, lli. rHN\iR andlrC\'.1.'t.spectra. Ihen, the cou-i1;otterlts \\cre die\\'n in (--heritDralv so1ir.,-are. Tlie structllrcs \,,:. -.eiteigeticalll'optimizecl b1'Open llabc-l soituare and tliev u-cre saved in Arit.'D---soi'tu,are as Iigand t,ith PDB lbrrnat. 'l"hen tire receptol stluctr:re (Fabli) \\i.iscil.. r-..ll'onr Protein Data Bitnk (u'nlv.rcsb"org) end rellueil lor docliing sintLrlatiitn. .rii,r:.'[-r -4.2 st,1tn.are n as applied {or rnole cLilar clockiii,g approach.,1a-ez:\IIC){1 -)\ ,/RNO,r..=(^vil. ---.-l"oH1\L)./=o(YNl--t.---- -.;'\-]l-t)'\t()cFrcl3 - ./:(to' o (Yc#'Nj c* *Y*---^'.")\aO-,io3N0"r<*v*.----'-^l")D]\IFKrCOr.80-90"CEnglish AbstractResults: IR. rHN\{R andlrC}''NIR spectra inclicateci that all the deriratives u'eresr:ccessfully s)'nthesized in laboratorl and they had appropriate intermolecular bindingenergy upon docking n'iodeling.Conclusion: Accordinq to the docking results. all the s)ntl'Iesized derivatir,es u'ereaccotnmodated properll,itt tl'ie acti\.e site of FaLrH:uz1i-ne and tlrel'made lildrogen andh1'drophobic bondin. nith the alrirro acids. Atnonqst the s1'nthesved compounds.coupound 5b shoued the best inhibitorv acli\itl,against enz\r11e FabH duo to its lor,iestAG and highest lipophiliciti..Ker,u'ords' Nitroim idazole derivatives. Svnthesis. N4olecular dochingIV@.""e$,q *lh.lp g *-Si,;P9& aK&J{*.g1L",g;ll o.r,*ijlo6[op *]b;a$ffl o.1h& t t. #$5.13 ,g.1fug;t* *5g*,&ito ek +i@.l6,JL+ ao{i6bQ4tg* *;-xi*tiu : ),;r41-s+o &tt# ;Ln ;-,Ao-rff -r*, * lfr #(,,y/, ,. (t I"$lv"Liw EPL illflh;o!;'rsi[,*tj,r. a*ps ;1.-tl ,51 - 1ojri,,uL.eLjJ,(i J)-;\,#.d q gt;3lo p.3;*e,JP' , :,-r-> *cl i', ...t : " )Iao )^nrna) < ,i-'J '* . -a-.* ,J;- rn t)r ,r t>w(u>\-)- = );t>;*,vl*:,J'-r/ {' -1------@ o:l i .',*o L.Jls- *fl -f/a / .\ ,l , \ " i:i-" '-,) c.--o: i-r I '':.F ,,1,' -l ;i*' ,,i ).1"-*' t*ti 1lV 3-'r"_-' -':' / - *^'. * P ' ' ' "' '$i S;A''t1- )2/t" '''-;'' -' ' 'l/\flffi1,., c rJr> i..e rJ+1.: -,'e-r'f*l,.i{};*:;-.. , :r-:ir:iar-,;a.-::;::-:===:-i;: 1i :;-ral!i:i, ; " ' --;----. --4

سنتز و داکینگ مولکولی مشتقات ۲-متیل-۵-نیترو-۱-(۲-(هالو فنوکسی) اتیل)-1H-ایمیدازول به عنوان عوامل بالقوه فعال بیولوژیک

http://eprints.kmu.ac.ir/26873/1/6361.pdf

سنتز و داکینگ مولکولی مشتقات ۲-متیل-۵-نیترو-۱-(۲-(هالو فنوکسی) اتیل)-1H-ایمیدازول به عنوان عوامل بالقوه فعال بیولوژیک

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