Investigating the physicochemical properties and pharmacokinetics of curcumin employing density functional theory and gastric protection
Suhailah Wasman Qader, A. Suvitha, Mehmet Ali Özdemir, Innocent Benjamin, Anu Sai Ram NSA, Martilda U. Akem, Ahuekwe Eze Frank, Emereze C. Eluwa
Abstract
The extraction, isolation as well as theoretical investigation of Cumcuma Xanthoriz (cxz) molecule was evaluated to ascertain the physicochemical properties (pc) of the investigated compound. The plant extracts were isolated and characterized using NMR, FT-IR and UV-Vis Spectroscopy study. Pre-geometry characterization as well as theoretical analysis were performed within the frame of density functional theory (DFT) at B3LYP/6-311++ G (d,p) level of theory. Global descriptors were calculated at the same level of theory to ascertain the molecular stability, chemical reactivity of the investigated molecules. Stabilization studies was conducted to properly evaluate the stability of the complex and as such, the result obtained divulged that the charge delocalization from sigma (σ) to anti-sigma (σ*) molecular orbital contributed chiefly to the molecular stability of the studied compound. The calculated UV-Vis spectroscopy study reveal that all absorption spectrum occurred at the visible region (400nm-700nm) which correlate with the experimental ʎmax obtained. Excitation of CXZ was observed to emanate from π→π*electronic transition. Result from the topology and admet properties explicates that CXZ molecule exhibited good ADMET properties and therefore suggests its suitability as potential plant based drug.