In Silico And Molecular Docking Prediction Studies Elucidate Anti-Breast Cancer Activity Of Lycopene And Gallic Acid

Abstract

Breast cancer holds for the maximum mortality rate in women. Though the current treatment and
chemotherapies are killing cancer cells and also causing severe side effects in normal cells. Overcome the
current chemotherapeutic challenges, plants derived nutraceuticals contain strong anticancer activity and less
toxicity. Gallic acid and lycopene were one of the chemopreventive compounds with anticancer activity in
breast cancer cells. This study analyzes the molecular docking of lycopene and gallic acid complex with breast
cancer target protein and finds their binding score. The three-dimensional structure of proteins is retrieved from
protein data bank and construction of complex structure with the use of molecular modeling ChemSketch. The
molecular docking studies were done with the help of Autodock vina. The target protein PARP shown higher
binding energy (-7.4 Kcal/mol) and the least binding energy found in BRCA1 (-4.1 Kcal/mol). Alone and in a
combination of lycopene with gallic acid complex are potential to target breast cancer proteins through
molecular docking approach. Molecular docking studied shows the PARP was maximum binding energy for the
combination of lycopene and gallic acid complex.