title: Computational study on the geometry optimization and excited - state properties of riboflavin by ArgusLab 4.0.1.
abstract: 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.
authors.affiliation: Department of Biochemistry, Biophysics Research Unit, University of Karachi, Pakistan. ambreenfv@hotmail.com
authors.forename: Ambreen
authors.initials: A
authors.lastname: Hafeez
authors.forename: Afshan
authors.initials: A
authors.lastname: Naz
authors.forename: Sadaf
authors.initials: S
authors.lastname: Naeem
authors.forename: Khalida
authors.initials: K
authors.lastname: Bano
authors.forename: Naheed
authors.initials: N
authors.lastname: Akhtar
mesh_terms: D008958:Models, Molecular; D008968:Molecular Conformation; D011880:Radiotherapy Planning, Computer-Assisted / Q000379:methods; D012256:Riboflavin / Q000737:chemistry*; D012984:Software
chemical_list: D012256:Riboflavin