EXPLORING THE MOLECULAR INTERACTIONS BETWEEN TYROSINE AND ADENINE: A DFT COMPUTATIONAL APPROACH

s)-2-amino-1- (6-amino-9H-purin-9-yl)-3-(4-hydroxyphenyl) propan-1-one (TYADE) was designed and the conformational analysis of TYADE is carried out by Density Functional Theory (DFT) methods using 6-31 G (d, p) basis set by Gaussian 03 program.The IR frequencies of TYADE were analysed by means of potential energy distribution (PED%) calculation using the vibrational energy distribution analysis (VEDA 4) program. 13C and 1 H chemical shift calculations of the molecule TYADE have been made using the same basis set.Nonlinear optical behaviour of the TYADE is also predicted by the values of dipole moment (), mean polarizability (), and first hyperpolarizability (tot).The stability of the TYADE molecule has been analysed using Natural Bond Orbital (NBO) analysis.Determination of various global and local reactivity descriptors in the context of chemical reactivity is also performed, and the electrophilicity at the vital atomic sites in TYADE is revealed.Bader's Atoms in Molecule (AIM) Theory of TYADE indicated the presence of intramolecular bonding in the molecule.The molecular electrostatic potential (MEP) and HOMO-LUMO orbital analysis are also performed for the molecule TYADE.