Bicomponent polymorphs of salicylic acid, their antibacterial potentials, intermolecular interactions, DFT and docking studies
Shahab Khan, Mudassir Ur Rahman, Mudassir Ur Rahman, Hadi M. Marwani, Raed H. Althomali, Mohammed M. Rahman, Mohammed M. Rahman
Abstract
Abstract In this research work, bicomponent structures of salicylic acid were synthesized by reflux condition. The cofomers used were 1-10-phenanthroline, 5-chlorobenzotiazole, and 2-amino-5-methylpyridine. The yield of resultant crystals was calculated at about 60–70 %. It was concluded that bicomponent polymorphs 1–3 were formed by treating salicylic acid (SA) with 10-phenathroline (1-10-Phen), 5-chlorobenzotiazole (5-ClB), and 2-amino-5-methylpyridine (2A-5M-P) respectively. The intermolecular interactions were further confirmed by their computational studies. Molecular docking revealed that the binding nature of salicylic acid can be tuned upon cocrystallization or molecular salt formulation. Antioxidant and antibacterial activities (against Gram-positive and Gram-negative bacteria) were also performed in this study. The MP, and FT-IR, were used for the structure elucidation.