Abstract

EXTRACTION, IDENTIFICATION, INSILICO MOLECULAR DOCKING STUDY FOR PROTEIN KINASE INHIBITION OF PHLORETIN FROM APPLE PEELS (MALUS DOMESTICA)

*Dr. Syed Azhar Nizami, Harshitha A. G., Aishwarya V. R., Sinchana K. T., Sinchana U. K.

ABSTRACT

Phloretin is 3-(-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propane-1-one found in the peels and roots of fruits like apples, pears, and strawberries. It is a type of flavonoids with various antioxidant, anti-inflammatory and potential anticancer properties. In this study we have reported a simple method of extraction and identification of phloretin from apple peels. For extraction simple maceration technique was employed using ethanol and water (30:70) as a solvent. The yield was 63.7%. Identification of phloretin was carried by performing TLC method using nhexane and ethyl acetate (40:60) as mobile phase, the Rf value of phloretin was found to be 0.7. Insilico molecular docking and ADMET properties of phloretin was also done to identify key interactions such as hydrogen bonds and hydrophobic forces, and determining binding affinities to guide the rational design of Kinaseenzymes inhibitors for therapeutic purposes. To forecast ADMETproperties and the Lipinski rule of five parameters the molinspiration and ptotox3 version software were used. The ADMET predictions revealed that the compounds had good and safe pharmacokinetic features. Swiss Dock with AutoDock Vina was utilized for the docking process. The results revealed that phloretin was found to be a potent inhibitors against (CDK4) 2W96, with binding affinities of -6.8321 kcal/mol to-6.4548 kcal/mol and displayed strong conventional hydrogen bonding hydrophobic and pi interactions with interacting amino acids residues. This study concluded that phloretin have the potential to modulate the activity of cyclin D1-cyclin-dependent kinase 4 (CDK4 and Aurora B) complexes, making them potential lead molecules would pave the potential lead medication for anticancer therapeutic strategies.

Keywords: Nutraceuticals, Phloretin, Molecular docking, CDK4/CycD1.