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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Improving the positional adaptability: structure-based design of biphenyl-substituted diaryltriazines as novel

Kaijun Jin1,2, Minjie Liu1,2, Chunlin Zhuang1,2

  • 1Engineering Center of Catalysis and Synthesis for Chiral Molecules, Department of Chemistry, Fudan University, Shanghai 200433 China.

Acta Pharmaceutica Sinica. B
|February 22, 2020
PubMed

Keywords:
AIDS, acquired immunodeficiency syndromeBP-DATA, biphenyl-substituted diaryltriazineBP-DATAsCC50, 50% cytotoxicity concentrationDAPY, diarylpyrimidineDATA, diaryltriazineEC50, the concentration causing 50% inhibition of antiviral activityEFV, efavirenzETR, etravirineHEPT, 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymineHIV, human immunodeficiency virusHIV-1MD, molecular dynamicMolecular modelingNNIBP, non-nucleoside inhibitor binding pocketNNRTI, non-nucleoside reverse transcriptase inhibitorNNRTIsNP-DATA, naphthyl diaryltriazineNP-DATAsNVP, nevirapinePK, pharmacokineticsPositional adaptabilityRMSD, root-mean square deviationRPV, rilpivirineRT, reverse transcriptaseSAR, structure–activity relationshipSI, selectivity indexTSAO, tert-butyldimethylsilyl-spiroaminooxathioledioxideWT, wild-type

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