Computational study on the geometry optimization and excited - state properties of riboflavin by arguslab 4.0.1
Pakistan Journal of Pharmaceutical Sciences. 2013; 26 (3): 487-493
in English
| IMEMR
| ID: emr-142608
ABSTRACT
Riboflavin [vitamin B[2]] 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
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Index:
IMEMR (Eastern Mediterranean)
Main subject:
Radiotherapy Planning, Computer-Assisted
/
Software
/
Models, Molecular
/
Molecular Conformation
Language:
English
Journal:
Pak. J. Pharm. Sci.
Year:
2013
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