part iv computer-aided molecule modelling of tnfa mimotopes and tnfa-binding peptides : to investigate the interaction between tnfa mimotopes and tnfa-binding peptides, the computational docking program autodock ( with confirming calculations using discover ) was used to predict the binding modes of llt-18 with tnfa firstly, then lcs-7 was docked to llt-18 by manual . the interaction between llt-18 and tnfa or lcs-7 showed electrostatic interaction and h-bond dominant 進(jìn)行對接,對兩者間結(jié)合位點(diǎn)進(jìn)行分析;在此基礎(chǔ)之上,以insight11軟件構(gòu)建lcs刁分于三維結(jié)構(gòu),autodock程序?qū)觢lt和lcs7兩個短肽分子,找尋兩者結(jié)合的關(guān)鍵性殘基,結(jié)果表明llt與tnfa及l(fā)cs7分子間相互作用以靜電相互作用為主,lcs刀和tnfa活性部位的arg在分于間相互作用中起重要作用。
(2 ) in order to achieve the binding mode, the docking simulations were performed between glutathione ( gsh ) and different isomers of 99mtc-hmpao with the package of autodock . the mechanism of the two molecules recognition and the effect of the stereoisomers on its retention in the brain in terms of the level of molecular and theoretical calculations were also discussed in our work dock軟件模擬腦灌注顯像劑””tohmpao的不同的異構(gòu)體與谷眈甘肽(gsh)的對接,擬獲得二者的初步結(jié)合模式,從分子水平和理論計算上對二者的識別機(jī)制以及””tohmpao的立體構(gòu)型差異對其滯留效應(yīng)的影響進(jìn)行了討論。