Calculated Infrared Spectral and Some Electronic Traits of Taurine Derivatives: A Novel Anti Zika Virus Agent

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 at the same level of method. The introduced compounds show more stability and reactivity than that for taurine. This indicates the important role of tetra-peptide sequences to increase the stability of suggested compounds and may give the compounds good inhibition activity against Zika virus NS3 protease. Computational studies were implemented on Shaheen supercomputer under operation of Gaussian 16 program.