Abstract
Current study is designed to compute the structural properties of N1
,N1
-bis(4-aminophenyl)benzene-1,4-diamine and
highlight its role as an inhibitory neuraminidase, which interrupt and cuts down the life cycle of zoonotic
orthomyxoviruses which are considered as the main cause of influenza. Computer aided structure of the concerned
molecule is drawn, computational methods were applied to investigate the concerned molecule neuraminidase’s
inhibitory activity. Molecular docking results revealed that titled molecule is a potential neuraminidase inhibitor that
merges to the active site of neuraminidase. Other tests like oral toxicity prediction reveals that compound belongs to
class 4 according to Globally Harmonised System, cytotoxicity and stress response is inactive, hERG channel non
blocker, Enters in to Blood brain barrier also suitable and plays the role as a COX-2 inhibitor, which minimizes
inflammation in humans and computational quantum mechanical modelling was applied to calculate the infrared (I.R)
spectrogram, ionization energy, electronic property, chemical potential, electronegativity, electron affinity, molecular
softness, molecular hardness and electrophilic index. Prediction based Carbon and Hydrogen NMR results are also
compiled in a comprehensive manner.
