Molecular Docking Studies and Biological Evaluation of Berberine-Benzothiazole Derivatives as an Anti-Influenza Agent via Blocking of Neuraminidase

小檗碱-苯并噻唑衍生物通过阻断神经氨酸酶作为抗流感药物的分子对接研究和生物学评价

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

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.

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