Unveiling the Supramolecular Properties, DFT Optimization, and Molecular Docking Studies against SARS-CoV-2 Proteins of a 2,6-Bis(benzimidazol-2-yl)pyridine

The supramolecular properties and potency against SARS-CoV-2 proteins of the benzimidazole–pyridine hybrid 2,6-bis(benzimidazol-2-yl)pyridine (1) have been studied. The intra- and intermolecular hydrogen-bonding interactions that affect the supramolecular properties of compound 1 have been explored. The intermolecular interactions responsible for the stabilization of its crystal structure have also been investigated. Hirshfeld surface analysis has been performed to explore and visualize the supramolecular assembly in the crystal packing. According to this analysis, the H···H/H···H, C···H/H···C, N···H/H···N, and C···H/H···C interactions most affect the crystal packing. The reactivity parameters of compound 1 have been determined by DFT calculations. The potency of compound 1 against SARS-CoV-2 proteins has been assessed by a molecular docking study.