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Structure Based Virtual Screening and Molecular Docking Studies for Identification of Allosteric Inhibitors against Zika Virus Protease NS2B-NS3

Structure Based Virtual Screening and Molecular Docking Studies for Identification of Allosteric Inhibitors against Zika Virus Protease NS2B-NS3

Musrrat Fatima, Muhammad Saad Khan, Hamid Rashid, Asim Mehmood, Sumaira Kanwal, Muhammad Asif Rasheed and Farrukh Jamil*

Department of Biosciences, COMSATS University Islamabad, Sahiwal Campus, Punjab

*      Corresponding author: farrukhccb@gmail.com; farrukh@ciitsahiwal.edu.pk

 

Fig. 1.

Superimpose NS2B-NS3 of DENV (blue) on NS2B-NS3 of ZIKV (cyan). It also shows allosteric site residues of DENV (red) and ZIKV (black).

Fig. 2.

Structure of selected 14 compounds.

Fig. 3.

Hydrogen bonding between ligands and NS2B-NS3 allosteric site residues.

Pakistan Journal of Zoology

December

Vol. 50, Iss. 6, Pages 1999-2398

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