In Silico Studies, Biological Effects and Anti‐Lung Cancer Potential of Triacetyl Resveratrol as Natural Phenolic Compound

Abstract Natural molecules that possess antibacterial and anticancer activity have received rising interest to be utilized as alternative drug. This compounds have capacity efficacy in the therapy of lung cancer with minimal side effects. Triacetyl resveratrol compound showed good inhibitory activities against some metabolic enzymes with IC 50 values of 45.14±3.88 μM for collagenase, 5.20±0.65 μM for alpha amylase, 125.63±9.70 μM for HMG‐CoA reductase and 31.78±5.30 μM for elastase. Indeed, these molecules had good In vitro anti‐lung cancer activities. The molecular docking was conducted to assess the chemical activity of triacetyl resveratrol against HMG‐CoA reductase, alpha‐amylase, collagenase, and elastase. Based on the obtained results, this compound can target the crucial residues of the enzymes and decrease their activities. The docking score of triacetyl resveratrol is −4.385 kcal/mol against HMG‐CoA reductase and −3.890 kcal/mol against alpha amylase. This score for the compound against collagenase and elastase are −3.371 kcal/mol and −1.608 kcal/mol, respectively. Diverse interactions like hydrogen bonds and hydrophobic bonds with the key residues of the enzymes can affect their activities considerably. Inhibition of elastase and collagenase enzymes recorded as main aims in cosmetic industry for researches to discovery novel skin‐lightening and antiwrinkle molecules or extracts particularly with rich polyphenol contents as well as to prove their effectiveness.