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Theoretical Investigating Mechanisms of Drug-Resistance Generated by Mutation-Induced Changes in Influenza Viruses

Chinese Journal of Chemical Physics 2021年第6期34卷 785-796,I0003,I0061-I0067页

作者： Song Luo Xiaoyu Zhao Yihui Wang Lili Duan School of Physics and Electronics Shandong Normal UniversityJinan250014China

Influenza A(A/H_(x)N_(y))is a significant public health concern due to its high infectiousness and ***,which interacts with sialic acid(SIA)in host cells,has become an essential target since its highly conserved catalytic center structure,while resistance mutations have already ***,a detailed investigation of the drug resistance mechanism caused by mutations was performed for subtype N9(A/H7N9).Molecular dynamics simulation and alanine-scanning-interaction-entropy method(ASIE)were used to explore the critical differences between N9 and Zanamivir(ZMR)before and after R294K *** results showed that the mutation caused the hydrogen bond between Arg294 and ZMR to break,then the hydrogen bonding network was disrupted,leading to weakened binding ability and *** in wild type(A/H7N9^(WT)),this hydrogen bond was initially ***,N9 derived from A/H11N9 was obtained as an R292K *** the relative binding free energy of N9 with five inhibitors(SIA,DAN,ZMR,G28,and G39)was predicted,basically consistent with experimental values,indicating that the calculated results were reliable by *** addition,Arg292 and Tyr406 were hot spots in the A/H11N9^(WT)-***,Lys292 was not observed as a favorable contributing residue in A/H11N9^(R292K),which may promote *** comparison,Tyr406 remained the hotspot feature when SIA,ZMR,and G28 binding to A/H11N9^(R292K).Combining the two groups,we speculate that the resistance was mainly caused by the disruption of the hydrogen bonding network and the transformation of *** study could guide novel drug delivery of drug-resistant mutations in the treatment of A/H_(x)N9.

关键词： N9 Drug resistance alanine-scanning-interaction-entropy method Binding free energy

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