In silico analysis of quercetin as potential anti-cancer agents

Molecular modelling and design are valued and vital tools in the pharmaceutical research for defining, developing and analyzing active biological and chemical molecules. It is based on the evolution of computational theories and methods to study molecules behavior enabling scientists to hypothesize potent drugs for a particular disease. Quercetin is one of the flavonoid family that possesses pharmacological properties due to its interface with cellular targets including, anti-inflammatory, anti-oxidant, anticytotoxicity and anti-cancer activities. Molecular docking analyses were performed to predicted quercetin possible binding action along with absorption, distribution, metabolism and excretion (ADME) study. The molecular docking results revealed the bind of quercetin to the active site of Serine/threonine mammalian sterile-20 (MST3) and peroxiredoxin 5 pockets. Moreover, ADME results show its vital properties absorption and drug mimic where the ability to enter blood brain barrier (BBB) was not high, low permeable and strongly bound. Pre-metabolism analyze results show that 2D9 liver microsomal enzyme has more effect on quercetin than CYP2D6 enzymes. In conclusion, molecular docking study documented some important mechanisms of quercetin as a promising anticancer and antioxidant compound. (C) 2021 Elsevier Ltd. All rights reserved.