Calculated Infrared Spectral and Some Electronic Traits of Taurine Derivatives: A Novel Anti Zika Virus Agent
作者: Munirah A AlmessiereAmira M AliNoha A SalehZhiyong Zhu
作者单位: 1Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441 Dammam , Saudi Arabia
2Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441 Dammam, Saudi Arabia
32 Department of Biophysics, Institute for Research & Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441 Dammam, Saudi Arabia
43 Faculty of Science, Physics Department, Al-Azhar University, Egypt
54 Supercomputing Laboratory (KSL), King Abdullah University of Science & Technology, Thuwal, Saudi Arabia
刊名: Der Pharma Chemica, 2019, Vol.11 (1), pp.60-70
来源数据库: Scholars Research Library
关键词: Electronic propertiesInfrared spectraMolecular modelingNS3 protease inhibitorTaurineZIKV
原始语种摘要: Distinctive electronic and spectral attributes of taurine derivatives are useful for designing a novel anti-Zika virus drug design and architecture. In this view, we introduced some exotic functional chemical compounds that may act as potential inhibitors of Zika virus attack via the NS3 protease which in turn responsible for virus replication inside the host cell. The proposed structures were derived from the natural compound taurine (already existed in the human body) which conjugated to tetra-peptide sequences for NS2A/NS2B junction. Optimization and infrared vibration analysis confirmed the validity of the structure. Electronic configuration was studied using B3LYP approach with 6-31G** basis set to evaluate each proposed compound. Infrared spectral analysis follows each optimization...
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关键词翻译
关键词翻译
  • 病毒 谱的
  • taurine 牛磺酸
  • responsible 负责的
  • protease 朊酶
  • spectral 谱的
  • virus 谱的
  • against 反对
  • introduced 引种的
  • supercomputer 超级计算机
  • program 程序
  • inhibition 抑制