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Updated: Jul 21, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

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通过ABCB1载体出现的逆转多药耐药性的超自然抑制剂:数据库挖掘,脂质介导分子动力学和药理动力学研究

Mahmoud A A Ibrahim1,2, Khlood A A Abdeljawaad1, Alaa H M Abdelrahman1

  • 1Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, Egypt.

PloS one
|July 26, 2023
PubMed
概括

研究人员从大型天然化合物数据库中确定了新的P-糖蛋白 (P-gp,ABCB1) 抑制剂,以逆转多药性耐药性 (MDR). 两种化合物,UMHSN00009999和UMHSN00097206,在癌症治疗的计算研究中显示出显著的潜力.

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Cancer is the second leading cause of death in the United States. A cancer cell is genetically unstable and hence can mutate faster. They can also modify their microenvironment and escape immune surveillance. The difficulties in treating cancer are further compounded by the emergence of rapid resistance to anticancer drugs. The most common ways to attain resistance in cancer cells include alteration in drug transport and metabolism, modification of drug target, elevated DNA damage response, or...
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