Quantum Chemical Computations, Molecular Docking, and ADMET Predictions of Cynarin

Abstract

Abstract Cynarin (1,3-o-dicaffeoylquinic acid) is one of the biologically active functional food components which is the most well-known caffeoylquinic acid derivative found in artichoke. The structural and electronic features of cynarin compound were investigated theoretically using density functional theory (DFT). The highest occupied molecular orbital (HOMO) and the least occupied molecular orbital (LUMO) are the most significant orbitals in molecules, these orbitals are quite helpful to know several molecular features such as the chemical reactivity, kinetic stability, electronegativity, chemical potential, electrophilicity index, chemical hardness and softness and electronegativity. Molecular orbital analysis HOMOLUMO was used to explore the stability of the molecule. Moreover, physicochemical properties, drug-likeness, and toxicity estimation of the cynarin compound were appraised owing to ADMET (including absorption, distribution, metabolism, excretion, and toxicology). Molecular docking was carried out to examine the biological activity of the cynarin compound. 5A19, a liver cancer biomarker, is human methionine adenosyl-transferase enzymes (MATs). Cynarin-MAT enzyme binding energy value was calculated as -7.9 kcal/mol. As a result, this in silico study confirmed that cynarin has the potential to be a drug by revealing its protective effect against liver diseases.