The IUPAC name of curcumin is (1E, 6E)-1,7-Bis(4-hydroxy-3methoxyphenyl) hepta-1,6-e-3,5-dione (7B3M5D) and is characterized by spectroscopic profiling with FT-IR and FT-Raman spectra obtained both experimentally and theoretically. PED analysis was done for the confirmation of minimum energy obtained in the title compound. Optimized geometrical parameters are compared with experimental values obtained for 7B3M5D by utilizing B3LYP functional employing 6–311++G (d,p) level of theory. The HOMO-LUMO, MEP, and Fukui function analysis has been used to elucidate the information regarding charge transfer within the molecule. The stabilization energy and charge delocalization of the 7B3M5D were performed by NBO analysis. This article assesses that the title compound act as a potential inhibitor of the PI3K/AKT inhibitor through in silico studies, like molecular docking, molecular dynamics (MD), ADMET prediction and also this molecule obeys Lipinski's rule of five. 7B3M5D was docked effectively in the active site of PI3K/AKT inhibitor.

姜黄素的IUPAC名称为（1E，6E）-1,7-Bis（4-hydroxy-3methoxyphenyl）hepta-1,6-e-3,5-dione（7B3M5D），其特征是通过FT-IR进行光谱分析和FT-拉曼光谱都是通过实验和理论获得的。进行PED分析以确认标题化合物中获得的最小能量。通过使用6–311 ++ G（d，p）水平的B3LYP功能，将优化的几何参数与7B3M5D获得的实验值进行比较。HOMO-LUMO，MEP和Fukui功能分析已用于阐明有关分子内电荷转移的信息。通过NBO分析进行7B3M5D的稳定能和电荷离域。本文通过计算机研究评估了标题化合物可作为PI3K / AKT抑制剂的潜在抑制剂，如分子对接，分子动力学（MD），ADMET预测，并且该分子也服从Lipinski的五个定律。7B3M5D有效地停靠在PI3K / AKT抑制剂的活性位点。