Molecular docking studies and biological evaluation of berberine–benzothiazole derivatives as an anti-influenza agent via blocking of neuraminidase

Manu Kumar, Sang Min Chung, Ganuskh Enkhtaivan, Rahul V. Patel, Han Seung Shin, Bhupendra M. Mistry

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

In this study, we have introduced newly synthesized substituted benzothiazole based berberine derivatives that have been analyzed for their in vitro and in silico biological properties. The activity towards various kinds of influenza virus strains by employing the cytopathic effect (CPE) and sulforhodamine B (SRB) assay. Several berberine–benzothiazole derivatives (BBDs), such as BBD1, BBD3, BBD4, BBD5, BBD7, and BBD11, demonstrated interesting anti-influenza virus activity on influenza A viruses (A/PR/8/34, A/Vic/3/75) and influenza B viral (B/Lee/40, and B/Maryland/1/59) strain, respectively. Furthermore, by testing neuraminidase activity (NA) with the neuraminidase assay kit, it was identified that BBD7 has potent neuraminidase activity. The molecular docking analysis further suggests that the BBD1–BBD14 compounds’ antiviral activity may be because of interaction with residues of NA, and the same as in oseltamivir.

Original languageEnglish
Article number2368
Pages (from-to)1-13
Number of pages13
JournalInternational Journal of Molecular Sciences
Volume22
Issue number5
DOIs
StatePublished - 1 Mar 2021

Keywords

  • Antiviral activity
  • Molecular docking
  • Neuraminidase assay
  • SRB assay

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