新型hiv逆转录酶抑制剂的虚拟筛选

M. Qadir
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引用次数: 0

摘要

HIV-1(人类免疫缺陷病毒1型)是艾滋病的致病因子。它是一种致病性逆转录病毒,当病毒RNA被翻译成多肽序列时,它连接在一个长多肽链上。它含有不同的蛋白质,如逆转录酶、蛋白酶、整合酶等。在这些酶开始发挥作用之前,这些蛋白质必须从多肽链上被改变。逆转录酶被。我们利用“Autodockvina”和“cornia sketch tool”对PDB数据库中的HIV-RT和ZINC数据库中的化合物进行虚拟筛选分析。在cornia草图工具上考虑不同的假设配体,并将其结构与(HIV-RT) PDB文件对接。选择记录效果最好的结构,并对18个命中的相似结构和后果进行锌数据库分离。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Virtual Screeningfor Novel HIV-Reverse Transcriptase Inhibitors
HIV–1 (human immunodeficiency virus type–1) isthe disease causing agent for AIDS. It is pathogenic retrovirus which joined in a long polypeptide chain when viral RNA is translated into a polypeptide sequence. It contains different proteins like reverse transcriptase, protease, integrase, etc. These proteins have to be altered from polypeptide chain before these enzymes become to start function. Reverse transcriptase is inhibited by. We applied existing system by virtual screening analysis of HIV-RT from PDB database versus chemical compounds from ZINC database using “Autodockvina” and “cornia sketch tool”. Different hypothetical ligands were deliberate on cornia sketch tool and their structures were docked with (HIV-RT) PDB file. The structure with best recording was selected and the database of zinc was separated for similar structures and consequences in 18 hits.
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