Design and molecular docking studies of new inhibitor candidates for EBNA1 DNA binding site: a computational study

ABSTRACT

Epstein-Barr virus (EBV), a member of human herpesvirus, causes infectious mononucleosis, Burkitt’s lymphoma, nasopharyngeal carcinoma, gastric carcinoma and Hodgkin lymphomas. Epstein-Barr Nuclear Antigen 1, one of antigens encoded by EBV, comprises 641 amino acid residues. Among the latent infection Epstein-Barr Nuclear Antigen 1 acts in DNA replication, transcription of viral and cellular genes and in immortalisation of B lymphocytes. These special roles of Epstein-Barr Nuclear Antigen 1 make it an important drug target. Therefore, in this study, we create a ligand set of totally 2068 ligands to block binding DNA to Epstein-Barr Nuclear Antigen 1 antigen. After applying Lipinski’s Rule of Five filter to these ligands, 1637 ligands which are suitable to be a drug were run into molecular docking studies. It was seen that designed ligands show more activity to prevent binding DNA to Epstein-Barr Nuclear Antigen 1 antigen rather than ligands selected from the literature which are also studied in vitro and in silico.

KEYWORDS:

• Epstein-Barr virus
• EBNA1 DNA binding
• drug design
• molecular docking

Disclosure statement

No potential conflict of interest was reported by the authors.

ORCID

Selami Ercan http://orcid.org/0000-0002-9528-6122