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In order to increase the binding energy with haemaglutinin-neuraminidase (HN) protein of Newcastle disease virus (NDV), to improve the membrane permeability and to increase antiviral activity, modified structures of didanosine (ddI) were designed by phosphorylation and substitution with various bio-active amines. The designed derivatives revealed better binding energy values (in between -7.9 and -10.6 kcal/mol) than ddI (-7.3 kcal/ mol) with HN of NDV. The docking simulations were encouraged for synthesis and screening of their antiviral activity against NDV in the chicken embryonated eggs. In vitro antibacterial activity is also evaluated for the title compounds. The title compounds exhibited three times of improved antiviral activity than that of the parent compound (ddI). In addition to this the title compounds were performed as good antibacterial agents.

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