Synthesis, structure analysis, biological activity evaluation and pharmacological aspects prediction of two newly synthesized compounds: N-methylbenzylammonium bromide and 2-amino-5-ammoniopyridinium dichloride

•Two novel salts, (C8H12N),Br (I) and (C5H9N3),2Cl (II) were synthesized by the slow evaporation method.•The synthesized compounds were screened for in vitro antifungal, antioxidant and antibacterial activities.•Antioxidant activity demonstrates the possibility of using (I) and (II) in the treatment of pathological diseases arising from oxidative stress.•Molecular docking indicated that the two compounds I and II exhibited good inhibitory effects against the selected microbial targets DNA gyrase and chitin synthase. Medical and pharmaceutical demands have driven the development of new synthetic materials. This study explores bioinspired materials from various intriguing biological compositions, focusing on functional and structural categories. In this context, two novel salts, (C8H12N),Br (I) and (C5H9N3),2Cl (II) were synthesized via slow evaporation at ambient temperature and characterized using multiple techniques. Their crystal packing is stabilized by non-covalent interactions, including N–H…Br, C–H…Br, C–H…Cl and N–H…Cl hydrogen bonds. Three-dimensional Hirshfeld surface analysis followed by two-dimensional fingerprint plots provides insights into the intermolecular interactions within the crystalline structure. The thermal decomposition of the compounds was analyzed using TGA-DTA techniques. The synthesized products were also evaluated for in vitro antifungal, antioxidant and antibacterial activities, revealing notable antioxidant properties. Additionally, molecular docking studies were conducted against the bacterial DNA gyrase of Staphylococcus aureus, Listeria monocytogenes, Salmonella enterica Typhimurium and Pseudomonas aeruginosa as well as the fungal chitin synthase enzyme of Aspergillus niger and Fusarium oxysporum. Based on the obtained free energies of binding (ΔG), compounds I and II demonstrated significant effects against the tested microorganisms by disrupting the topological state of bacterial genetic material and inhibiting fungal chitin formation. ADME (Absorption, Distribution, Metabolism and Excretion) prediction using SwissADME webserver suggest that these compounds have suitable pharmacokinetic profiles and could serve as promising drug candidates against various microbial infections. [Display omitted]