IN-SILICO SYNTHESIS: PREDICTING THE ACTIVE SITES OF GUANINE AND PHENYLALANINE TO CREATE A NOVEL MOLECULE THROUGH GAUSSIAN SIMULATION

In this study, we employ Gaussian software to perform a comprehensive theoretical investigation of the reaction between guanine and phenylalanine.The research primarily focuses on the Fukui function calculations to assess the nucleophilic and electrophilic reactivity of the reactants.Geometry optimization is conducted to determine the most stable structures of the reaction products.The theoretical evaluation of the product is extended to include Fouriertransform infrared spectroscopy (FTIR) and nuclear magnetic resonance (NMR) analysis, which provide insights into their vibrational modes and structural characteristics.Natural bond orbital (NBO) analysis sheds light on the electronic structure, while polarizability studies, AIM (atoms in molecules) analysis, and multiwave function analysis offer a deeper understanding of the electronic distribution and interaction patterns.The study also incorporates molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analyses to explore the electronic properties and reactivity profiles of the products.This comprehensive theoretical approach not only elucidates the reaction mechanisms but also provides valuable information on the stability and reactivity of the product, contributing to a more profound understanding of the guanine-phenylalanine interaction.