Structural investigation and molecular docking studies of 2-amino-1H-benzimidazolium 2-hydroxybenzoate and 2-amino-1H-benzimidazolium pyridine 2-carboxylate single crystal

Highlights: • Both the crystal structures were stabilized by N^_H…O and O-H…O interactions. • The N^_H…O and O-H…O interactions, which are leads to chain and ring motif. • NMR, FTIR, Raman and UV-Vis studies were carried out for 2ABHB and 2ABP2C. • The antimicrobial activity of 2ABHB and 2ABP2C was investigated by zone of inhibition method. • Molecular modelling was studied for 2ABHB and 2ABP2C complex. - Abstract: The molecular complexes of 2-amino-1H-benzimidazolium 2-hydroxybenzoate (2ABHB) and 2-amino-1H-benzimidazolium pyridine 2-carboxylate (2ABP2C) were synthesised from a donor 2-aminobenzimidazole (2AB), and acceptors, 2-hydroxybenzoate (2HB) and pyridine 2-carboxylic acid (P2C) respectively. The brown colour single crystals were successfully grown by slow evaporation solution growth technique. The densities of grown crystals 2ABHB and 2ABP2C were measured by floatation method using carbon tetrachloride and xylene as solvents. The single crystal X-ray diffraction reveals the molecular structures of compounds 2ABHB and 2ABP2C. Both the structures contain positively charged 2-aminobenzimidazolium cation, 2ABHB contains negatively charged 2-hydroxybenzoate anion and 2ABP2C contains pyridine 2 carboxylic acid anions. ¹H and ¹³C NMR spectral analyses were used to predict the presence of proton and carbon in the title compounds. The FTIR and Raman spectra have been recorded to detect the vibrational modes of functional groups present in the 2ABHB and 2ABP2C compounds. The proton transfer between the cation and anion was confirmed by UV–Vis spectra of both compounds. For both the compounds, thermal behaviour and stability of the crystals were studied using thermogravimetric and differential thermal analyses technique respectively. Further, the anti-bacterial activity of 2ABHB and 2ABP2C complex against Staphylococcus aureus, Klebsiella pneumonia, Pseudomonas eruginos and E. coli pathogens were investigated.