Computational study on the geometry optimization and excited – State properties of Riboflavin by ArgusLab 4.0.1

Riboflavin (vitamin b2) belongs to a group of respiratory enzymes that occur widely in animals and plants participating in vital oxidation- reduction processes in the body. a computational study was conducted on riboflavin by arguslab 4.0.1 to obtain the most active conformation of riboflavin and to analyze its excited-state properties. the best conformation of riboflavin was found to be -199.2173 kcal/mol which is the minimum potential energy calculated by geometry convergence function by arguslab software; performed according to hartree-fock calculation method. electronic transition states (ground and excited), were also calculated and visualized by semi-empirical zindo method by arguslab from which molecular properties such as energies, wave function and dipole moments were established. all the results obtained from geometry optimization and excited-state properties lead us to delineate the active sites with charged groups of riboflavin to interact with the receptors. such types of investigations are significant for drug -receptor interactions.