Impacts of Analogy and Dimerization of Bioactive Compounds on Molecular Biological Functions

Aim: To determine the effect of analogy and dimerization of bioactive compounds at the molecular level on the biological functions.

Methodology: This work was carried out on a model set of bioactive compounds which consisted of resveratrol, piceatannol, isorhapontigenin, scirpusin A and scirpusin B, using computational methods which include target prediction, pharmacokinetics prediction, and molecular docking.

Results: It was observed that the increase in structural complexity reduces the solubility and gastrointestinal absorption but it does not affect the bioavailability score. The probability of target decreases with increasing structural complexity. In most of the targets, different molecular parameters were observed which exists between compound resveratrol and piceatannol as well as between scirpusin A and scirpusin B, while resveratrol, isorhapontigenin, and scirpusin B showed the related mode of molecular modulation in most of the targets.

Conclusion: The model of this study showed that natural bioactive dimer compounds have high binding affinity than its monomer in most cases and that usually with a different mechanism of action.