ANALYSIS BY DFT, ADME AND DOCKING STUDIES OF N'-(4-HYDROXY-3-METHOXYBENZYLIDENE)NAPHTHO[2,3-B]FURAN-2-CARBOHYDRAZIDE

In this study, N'-(4-hydroxy-3-methoxybenzylidene)naphtho[2,3-b]furan-2-carbohydrazide (HMFC) compound containing Schiff base was theoretically examined. The HMFC molecule was calculated theoretically using the 6-311G(d,p), B3LYP/B3PW91 basis sets and methods. The energy gap of the molecule, the lowest unoccupied molecular orbital (LUMO), and the highest occupied molecular orbital (HOMO) values were calculated using the identical set and two distinct methods. The HMFC compound's molecular stability was examined by applying the natural bond orbital (NBO) study. The Nonlinear optical Properties (NLO) of HMFC molecule, thermodynamic parameters, and Molecular Electrostatic Potential Maps (MEP) were calculated. Molecular docking study of the HMFC compound was performed by downloading two different enzyme codes (PDB ID: 1T46 and PDB ID: 3SXR) from PDB (Protein Data Bank) and examining in silico the cancer-associated proteins to analyze the potential anticancer activity. In the docking analysis, it showed a score of -7.356 kcal/mol for the 1T46 enzyme code in the compound, while it showed a score of -6.866 kcal/mol for the 3SXR enzyme code. Whether the HMFC molecule has drug properties was analyzed using the absorption, distribution, metabolism, and excretion (ADME) approach.