Prediction and validation of potent peptides against herpes simplex virus type 1 via immunoinformatic and systems biology approach

Aamir Mehmood, Aman Chandra Kaushik, Dong Qing Wei

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

The human herpes simplex virus type 1 (HSV-1) is an extremely rampant human pathogen, and its infection could cause life-long diseases, including the central nervous system disorders. The glycoproteins of HSV-1 such as glycoprotein B, glycoprotein C, glycoprotein D, glycoprotein H, and glycoprotein L are highly involved in mediating the viral attachment and infection of the host cell. Therefore, immunoinformatic approaches followed by molecular dynamics simulation and systems biology has been used to analyze these glycoproteins in order to propose effective peptide-based vaccine candidates against the HSV-1 infection. The ElliPro and NetCTL.1.2 online tools were employed to forecast the B- and T-lymphocyte (CTL) epitopes for gB, gC, gD, gH, and gL. The 3D coordinates of these epitopes were modeled and docked against the human major histocompatibility complex molecule-1. The outcomes obtained from postdocking analysis along with TAP (Transporter associated with antigen processing), MHC binding, and C-terminal cleavage score assisted in the selection of potential epitopes. These epitopes were further subjected to molecular dynamics simulation and systems biology approach which showed significant results. On the basis of these substantial outcomes, peptides are proposed that could be used to provoke immunity against the HSV-1 infection.

Original languageEnglish
Pages (from-to)1868-1883
Number of pages16
JournalChemical Biology and Drug Design
Volume94
Issue number5
DOIs
StatePublished - 1 Sep 2019
Externally publishedYes

Keywords

  • cheminformatics
  • peptide
  • structure-based drug design

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine
  • Pharmacology
  • Drug Discovery
  • Organic Chemistry

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