Molecular Modeling and Docking studies of Benzimidazole Nucleosides with fluoro group as MDMV inhibitor

Pallavi Deval; Dr. Sarika Arora; Bashah Javed

Volume : VII, Issue : VI, June - 2018

Molecular Modeling and Docking studies of Benzimidazole Nucleosides with fluoro group as MDMV inhibitor

Pallavi Deval, Dr. Sarika Arora, Bashah Javed

Abstract :

A series of benzimidazole nucleosides with fluoro group was designed and screened for their antiviral activity against maize dwarf mosaic virus. In the present work docking analysis of Antiviral Benzimidazole nucleosides were performed to understand the structural features responsible for their potent antiviral activity against MDMV. MDMV was selected as target for analysis as it affect on maize plant causing low growth in plant and its leaves showed mosaic pattern. Docking of benzimidazole nucleoside (5-(6-fluoro-1H-1,3-benzodiazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol) with MDMV showed hydrogen bond interactions with GLU19, ALA17, ASN16. Docking analysis of 5-(6-fluoro-1H-1,3-benzodiazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol with 6-fluoro group 1-d on the aromatic ring showed good antiviral activity with good dock score, however, lower than the molecule, 2-(4-fluoro-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol with 4-fluoro group 1-g and 2-(5-fluoro-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol with 5-fluoro group 1-h.