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. 2019 Dec 31;15(12):887-895.
doi: 10.6026/97320630015887. eCollection 2019.

Molecular Docking Analysis of a Secondary Metabolite With the Glycoprotein Receptors of HSV 1 and HSV 2

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Free PMC article

Molecular Docking Analysis of a Secondary Metabolite With the Glycoprotein Receptors of HSV 1 and HSV 2

Natarajan Saran et al. Bioinformation. .
Free PMC article

Abstract

Herpes simplex viruses (HSV) are alpha herpes viruses, which causes life-threatening illness. Therefore, it is of interest to design and develop potential drugs to treat HSV infections. We show the optimal molecular docking properties of a secondary metabolite (3, 7, 11, 15 tetra methyl-2-2-hexadecen-'1-ol) with the glycoprotein receptors of HSV1 and HSV 2 for further consideration.

Keywords: ADMET properties; Herpes simplex virus 1 and 2; PHYTOL; drug likeliness; glycoprotein.

Figures

Figure 1
Figure 1
2D structure of the active metabolite 3, 7, 11, 15 tetra methyl-2-2 hexadecen-'1-ol
Figure 2
Figure 2
3D structure of envelope glycoprotein from HSV-1 represented using ribbon form and CPK depiction is used for predicted active sites. (a) glyco protein HSV gD with active sites (PDB ID: 2C36); (b) C-terminal domain of the HSV-1 gE ecto domain with active sites (PDB ID: 2GIY); (c) glycoprotein D with active sites (PDB ID: 3U82); (d) gD HSV-2 with active sites (PDB ID: 4MYV).
Figure 3
Figure 3
Molecular docking interaction of phytal with the glycoprotein receptors
Figure 4
Figure 4
The binding site interaction shown using Discovery Studio
Figure 5
Figure 5
Pharmacokinetic properties from ADMET analysis

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