computational evaluation of the reactivity and pharmaceutical potential of an organic amine a dft molecular dynamics simulations and molecular docking approach 2ncarboxymethylanilino acetic acid pidaa molecule has been spectroscopically characterized and computationally investigated for its fundamental reactive properties by a combination of density functional theory dft calculations molecular dynamics md simulations and molecular docking procedure a comparison drawn between the simulated and experimentally attained spectra by ftraman and ftir showed concurrence the natural bond orbital nbo analysis enabled in comprehending the stability and charge delocalization in the title molecule the first hyperpolarizability which is an important parameter for future studies of nonlinear optics nlo was calculated to check the potential of the molecule to be an nlo material besides frontier molecular orbitals fmo electron localization function elf and localized orbital locator lol analysis were performed energy gap e electronegativity chemical potential global hardness softness s mulliken population analysis on atomic charges and thermodynamic properties of the title compound at different temperatures have been calculated the local reactive properties of pidaa have been addressed by mep and alie surfaces together with bond dissociation energy for hydrogen abstraction hbde md simulations have been used in order to identify atoms with pronounced interactions with water molecules the pharmaceutical potential of pidaa has been considered by the analysis of drug likeness parameters and molecular docking procedure the biological activity of the molecule in terms of molecular docking has been analyzed theoretically for the treatment of sars and minimum binding energy calculated the ramachandran plot was used to check the stereochemistry of the protein structure in addition a comparison of the physiochemical parameters of pidaa and commercially available drugs yu et al 2004 tan et al 2004 elshabrawy et al 2014 chu et al 2004 gopal samy and xavier 2015 were carried out