核苷 HIV 逆转录酶抑制剂的富勒烯衍生物——计算机模拟活性预测。
Fullerene Derivatives of Nucleoside HIV Reverse Transcriptase Inhibitors-In Silico Activity Prediction.
机构信息
National Medicines Institute, Chełmska 30/34, 00-725 Warsaw, Poland.
Medical University of Warsaw, Żwirki i Wigury 61, 02-091 Warsaw, Poland.
出版信息
Int J Mol Sci. 2018 Oct 19;19(10):3231. doi: 10.3390/ijms19103231.
Here we present new derivatives of nucleoside reverse transcriptase inhibitors with a C fullerene. The computational chemistry methods used in this study evaluate affinity of designed compounds towards the HIV-1 reverse transcriptase (RT) binding site and select the most active ones. The best of the designed compounds have superior or similar affinity to RT active site in comparison to most active test compounds, including drugs used in anti-HIV therapy.
在这里，我们呈现了带有 C60 富勒烯的核苷逆转录酶抑制剂的新衍生物。本研究中使用的计算化学方法评估了设计化合物对 HIV-1 逆转录酶（RT）结合位点的亲和力，并选择了最活跃的化合物。与最活跃的测试化合物（包括用于抗 HIV 治疗的药物）相比，设计化合物中最好的化合物对 RT 活性位点具有优越或相似的亲和力。
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