ISSN : 0976-8505
Der Chemica Sinica
Abstract
Computational study on the geometry optimization and excited-state properties triamterene by ArgusLab 4.0.1 software
6-phenylpteridine-2,4,7-triamine (Triamterene) is used in the treatment of edema associated with congestive heart failure. Conformational analysis and geometry optimization of triamterene was performed according to the Hartree- Fock (HF) calculation method by ArgusLab 4.0.1 software. Heat of Formation of procarbazine was 764.8268 kcal/mol, the steric energy calculated for procarbazine was 0.05130821 a.u. (32.19641689 kcal/mol) and SCF energy was found to be -108.6545111064 au(-68181.7966 kcal/mol),which isthe most feasible position for the drug to interact with the receptor.
Author(s): F. J. Amaku, I. E. Otuokere and K. K. Igwe
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