Discovery Potent of Bagasse (CMC-L-Phe) As Bioactive Material Based on DFT Calculations

Abstract

This present work deals with evaluating the safety application of synthesizing nano-CMC-L-Phe bioactive compound, as drug discovery application, using DFT theories. In this respect, the stereochemistry studies as well as geometrical optimization of ligand at density functional theory (DFT), using DFT\B3LYP with 6- 31G* level of theory calculation of frontier molecular orbitals (FMOs) were carried out. These calculations were performed for studying the stability and reactivity of ligand, heat formation, dipole moment, polarizability, thermodynamic parameters, calculated global, local chemical reactivity to give better understanding; as well as structure-property relationships (SPR) based on electronic structure of the CMC-Phe. The global and local chemical reactivity were examined for synthesized biopolymer, which showed the L- form more reactive against surrounding biological media than D-form. The ADMET profile was calculated in silico, the pharmacokinetic parameters of the ligand showed the promising futures for drug application. The docking study was suggested that, the CMC-L-Phe have a good binding affinity, and interacted with FAK active site to form stable complex, this is evident the ligand is suitable FAK inhibitor.