Strumenti della modellistica molecolare applicati allostudio e ottimizzazione strutturale di composti diinteresse farmaceutico

S

CUOLA DI

D

OTTORATO IN

S

CIENZE

C

ORSO DI DOTTORATO IN

C

HIMICA E

T

ECNOLOGIA DEL FARMACO

XXI

CICLO

(2006-2008)

Settore scientifico disciplinare CHIM/08

Strumenti della modellistica molecolare applicati allo

studio e ottimizzazione strutturale di composti di

interesse farmaceutico

Candidato

Dr. Jacopo Sgrignani

Docente supervisore

Coordinatore del corso di dottorato

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B2,5 1_S5

Sito di binding: glicosilazione

B2,5 O HO O O OH Zn2+ 1 4 2 3 5 6 OH OH O HO Zn2+ 1 2 OH OH O O O HO HO 4 5 3 2 1 4 5 3 Zn2+ OH HO OH RO 6 6 Soluzione O_S 2 HO -_O O OH O HO 1 2 4 5 3 6 O OH

Sito di binding: deglicosilazione

O 4_C 1 OH 1 4 2 3 5 6 OH HO OH HO Soluzione O_S 2 1_S 5 HO O O OHOH O HO Zn2+ 1 2 4 5 3 6 O OH OH O O O HO HO 3 2 1 4 5 Zn2+ 6 Zn2+ HO -_O O OH O HO 1 2 4 5 3 6 HO OH R O O H δ− δ+ δ+ δ− δ+ R O O H δ− δ− δ+ O -_O R--OH O -_O O H H H H O O O O H  )LJXUD0HFFDQLVPRGLUHD]LRQHSURSRVWRSHUHQ]LPLFKHRSHUDQRFRQULWHQ]LRQHGL FRQILJXUD]LRQH,PPDJLQHDGDWWDWDGD 

Note: I simboli che indicano le varie conformazioni d’anello sono assegnate in accordo con le regole

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Figura 1. Rappresentazione grafica dei termini del potenziale presenti in vari force field



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