A B C D E F G H I J K L M N O P Q R S T U V W X Y Z All
Otuokere, I. E.
- Molecular Mechanics Potential Energy Function of Angiotensin-Converting Enzyme (ACE) Inhibitor, Lisinopril
Authors
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
Source
Asian Journal of Research in Pharmaceutical Sciences, Vol 4, No 3 (2014), Pagination: 118-124Abstract
Lisinopril (N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline) is a drug of the angiotensin-converting enzyme (ACE) inhibitor class used primarily in treatment of hypertension, congestive heart failure, and heart attacks, and also in preventing renal and retinal complications of diabetes. Molecular mechanics potential energy function of Lisinopril was performed by conformational analysis and geometry optimization method using ArgusLab 4.0.1 software. The minimum potential energy was calculated by geometry convergence function. The most feasible potential energy for lisinopril to act as angiotensin-converting enzyme (ACE) inhibitor was found to be 78.73178401 kcal/mol.Keywords
Angiotensin-Converting Enzyme, Lisinopril, Arguslab 4.0.1, Potential Energy, Geometry Optimization.References
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- Computational Study on Molecular Orbital’s, Excited State Properties and Geometry Optimization of Anti-Benign Prostatic Hyperplasia Drug, N- (1,1-Dimethylethyl)-3-oxo-(5α,17β)-4-Azaandrost-1-ene-17-Carboxamide
Authors
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Chemistry, Federal University of Technology, Owerri, NG
Source
Asian Journal of Research in Pharmaceutical Sciences, Vol 4, No 4 (2014), Pagination: 169-173Abstract
Finasteride, N-(1,1-dimethylethyl)-3-oxo-(5α, 17β)-4-azaandrost-1-ene-17-carboxamide is a synthetic drug for the treatment of benign prostatic hyperplasia (BPH) and male pattern baldness (MPB). The electronic excited-state calculations were carried out by ZINDO semi-empirical method using ArgusLab 4.0.1 software. Conformational analysis (geometry optimization) of finasteride was carried out using PM3 semi-empirical QM parameterization according to Hartree-Fock calculation method by ArgusLab 4.0.1 software. All the results obtained from molecular orbital's, electronic excited state properties and electrostatic potential map suggested the active charged groups in the molecule where interaction with the receptor 5α - reductase is probable. The geometry convergence map of finasteride clearly showed a decrease in potential energy with the progress of rotation. The minimum potential energy was calculated to be -100315.73 kcal/mol (-159.86 au). The best conformation of finasteride was found to be - 100315.73 kcal/mol which is the minimum potential energy calculated by geometry convergence function using ArgusLab software; performed according to Hartree-Fock calculation method. The most feasible position for finasteride to inhibit the receptor 5α - reductase was found to be -100315.73 kcal/mol.
Keywords
Finasteride, ArgusLab 4.0.1 Software, Benign Prostatic Hyperplasia, Geometry Optimization, Potential Energy.- Conformation Analysis and Self-Consistent Field Energy of Immune Response Modifier, 1-(2-methylpropyl)-1H-imidazo[4,5]quinolin-4-amine (Imiquimod)
Authors
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG