Synthesis, crystal structure, Hirshfeld surface analysis, In-Silico assessment of druggability and molecular docking studies of Schiff base compound

Abstract

Abstract In this crystal structure (I), an intramolecular O—H···O hydrogen bond forms S(6) ring motif. Furthermore, this structure is stabilized by C—H···O hydrogen bonding interaction to form a chain along a-axis. The intermolecular interactions of the crystal structure were analyzed using the Hirshfeld surface and fingerprint analysis. The Schiff base compound I has been characterized by spectral analysis (UV, IR, 1H NMR and 13C NMR). In the assessment of the bioactivity, the compound was found to obey the Lipinski's rule and showed good drug -likeness score. The bioactivity scores lie moderately active as GPCR ligand, ion channel modulator, nuclear receptor ligand, a kinase inhibitor, protease inhibitor, and enzyme inhibitor as their bioactivity scores (-0.14 to -0.59). The binding potential of the compound I on mtKasB through molecular docking studies, reveal that the ligand shows good binding on the cleft which lies near the active site of the protein.