Abstract
Abstract The molecule (S)-2,3-Dihydro-5,7-dihydroxy-2(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one (Hesperetin) was optimized utilizing density functional theory (DFT) with B3LYP/6-311G(d,p) basis set. The vibrational frequencies and potential energy distribution (PED)% of Hesperetin molecule was computed and it shows good agreement with the experimental values. The reactivity nature of the molecule was analysed with various DFT methods such as local reactivity descriptors, Molecular Electrostatic Potential (MEP) and Frontier Molecular orbitals (FMOs). Drug likeness and ADMET properties were analysed for the prediction of pharmacokinetic properties like Absorption, Distribution, Metabolism, Excretion and Toxicity. The molecular docking analysis reveals that inhibitory nature of the Hesperetin molecule. Various signalling pathways are regulating the lung cancer progression including PI3K/AKT. Interrupting this signalling pathway could help us discover the new drug derivatives. Hence, the present study reports the structural details, intermolecular interactions of PI3K and Hesperetin and the toxicity study (in vivo) was also analysed by inhibition of human lung cancer cells (A549) proliferation.
Published Version
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