Anti-HSV activity of nectin-1-derived peptides targeting HSV gD: an in-silico and in-vitro approach

Rakesh Rahangdale, Parnavi Ghormode, Tenzin Tender, Sridevi Balireddy, Sumit Birangal, Raj Kishore, Fayaz Shaik Mohammad, Mukesh Pasupuleti, Raghu H. Chandrashekar

Research output: Contribution to journalArticlepeer-review


Herpes simplex virus (HSV) infections affect a wide range of the global population. The emergence of resistance to the existing anti-HSV therapy highlights the necessity for an innovative strategy. The interaction of HSV gD with its main host receptor nectin-1 is a potential target for new antiviral drugs. The aim of this study was to develop a peptide derived from nectin-1 targeting HSV gD using the in-silico method and evaluate them for anti-HSV activity. Residues 59-133 of the Nectin-1 V-domain constitute the interaction interface with HSV gD. Bioinformatic tools viz., PEP-FOLD3, ClusPro 2.0, HawkDock and Desmond were used to model the peptide and confirm its binding specificity with HSV gD protein. The peptides with potential interactions were custom synthesized and anti-HSV activity was evaluated in vitro against HSV-1 and HSV-2 by CPE inhibition assay. Five peptide sequences were identified as exhibiting good interaction with HSV-gD proteins. Among them, peptide N1 (residues 76–90) offered maximum protection against HSV-1 (66.57%) and HSV-2 (71.12%) infections. Modification of the identified peptide through peptidomimetic approaches may further enhance the activity and stability of the identified peptide. Communicated by Ramaswamy H. Sarma.

Original languageEnglish
JournalJournal of Biomolecular Structure and Dynamics
Publication statusAccepted/In press - 2024

All Science Journal Classification (ASJC) codes

  • Structural Biology
  • Molecular Biology


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