本文選題：木脂素類似物 + 抗乙肝病毒��； 參考：《廣西大學(xué)學(xué)報(bào)(自然科學(xué)版)》2017年06期

【摘要】：為研發(fā)具有潛在生物活性、靶點(diǎn)專一的新型抗HBV感染藥物,以木脂素類似物為先導(dǎo)化合物,設(shè)計(jì)了一系列化合物。通過(guò)MOE軟件導(dǎo)入搜索化合物構(gòu)象,轉(zhuǎn)換成3D結(jié)構(gòu),構(gòu)建化合物數(shù)據(jù)庫(kù)。通過(guò)MOE軟件進(jìn)行虛擬篩選,以人白細(xì)胞抗原蛋白HLA-A*1101(PDB ID:2HN7)為藥物靶標(biāo),應(yīng)用分子孔洞技術(shù)獲取受體活性位點(diǎn)。對(duì)接結(jié)合能越低表明對(duì)接結(jié)果越好。經(jīng)分子對(duì)接篩選出13個(gè)結(jié)合能較低、與受體蛋白作用較好的化合物,為研發(fā)抗HBV感染藥物提供新的候選化合物。
[Abstract]:In order to develop novel anti- drugs with potential biological activity and specific target, a series of compounds were designed using lignin analogues as lead compounds. The conformation of compound was imported and searched by MOE software and converted into 3D structure to construct compound database. MOE software was used to carry out virtual screening. The human leukocyte antigen HLA-A*1101(PDB IDW 2HN7 was used as the drug target, and the active site of the receptor was obtained by molecular hole technique. The lower the binding energy is, the better the docking result is. Thirteen compounds with low binding energy and good interaction with receptor proteins were screened by molecular docking, which provide a new candidate for the development of drugs against HBV infection.
【作者單位】： 廣西大學(xué)化學(xué)化工學(xué)院;
【基金】：國(guó)家自然科學(xué)基金資助項(xiàng)目(81060261) 廣西自然科學(xué)基金資助項(xiàng)目(2012GXNSFAA053021) 廣西壯族自治區(qū)教育廳廣西高等學(xué)校高水平創(chuàng)新團(tuán)隊(duì)及卓越學(xué)者計(jì)劃(2015年起)
【分類號(hào)】：R91

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