Computational Insights in Drug-likeness and ADMT Properties of -dienes Resemble of Geranial
Abstract
This research aims to analyze the drug development potential of geranial, a naturally occurring compound
known for its medicinal properties, through in-depth ADMT (Absorption, Distribution, Metabolism, and
Toxicity) profiling and Density Functional Theory (DFT) calculations, at B3LYP/6-311G** level and basis set.
The optimized and confirmed structures of the data set were used for further computations. The FMO
"Frontier Molecular Orbital" energies and MEP "Molecular Electrostatic Potential" were considered to
elucidate the possible reactivity features and regions of the molecules, respectively. Concurrently, DFT
calculations helped to elucidate the compound's electronic properties and structural stability, further
affirming its suitability for drug development. These findings emphasize the potential of compounds
structurally related to geranial in the pharmaceutical field and underline the necessity of similar evaluations
for novel drug candidates, ensuring safety and efficacy while mitigating potential risks to human health and
the environment.