[01] F. J. Amaku, Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Nigeria. [02] I. E. Otuokere, Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Nigeria.

Ganciclovir, (2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one) is an acyclic analog of the nucleoside guanosine. Ganciclovir is widely used for the treatment of cytomegalovirus (CMV) infections among patients with impaired cell-mediated immunity, particularly persons with poorly controlled and advanced HIV/AIDS and recipients of solid organ and bone marrow transplantation, who are at high risk for invasive CMV disease. Computer aided geometry optimization (active conformation) and excited state properties of Ganciclovir was performed by ArgusLab 4.0.1 software. Result showed that the best conformation of Ganciclovir was found to be -126.872353 au(-79613.675800 kcal/mol) which is the minimum potential energy calculated by ArgusLab software using AMI/RHF method. At this point, Ganciclovir will be more active to interact with the receptors. Such types of interactions are significant for drug- receptor interactions.

Ganciclovir, ArgusLab, Geometry Optimization, Receptor

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