DESIGN, CRYSTAL STRUCTURE, DFT AND MOLECULAR DOCKING STUDIES OF SCHIFF BASE DERIVED FROM ALIPHATIC DIAMINE
In the modern era, cancer has become a major health problem due to increasing environmental pollution. Thepurpose of this research is to create a new chemical that can fight against cancer cells. We introduced a Schiff basesynthesised from m-nitrobenzaldehyde and 1,3-diaminoisopropanol. The compound (HL-2SB) was elucidatedbyusing UV-Vis, IR, NMR, HRMS and SCXRD. SCXRD confirms that the HL-2SB is a monoclinic crystal with spacegroup (P21/n) system. FMO analysis of the compound gave a HOMO-LUMO gap of 4.4216 eV, indicatingtheir kinetic stability and reactivity. From DFT studies, the large electrophilicity index (6.1879 eV) showed the abilitytoresist electron removal, efficient charge transfer and stability in structure. The molecular docking studies of HL-2SBwith 8RY2 protein the strong hydrogen bonds between them. These studies reveal that the compound acts as ananticancer agent.
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