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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.

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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

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Authors

I. E. Otuokere ¹, C. O. Alisa ²

Affiliations
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: 169-173

Abstract

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.

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Conformation Analysis and Self-Consistent Field Energy of Immune Response Modifier, 1-(2-methylpropyl)-1H-imidazo[4,5]quinolin-4-amine (Imiquimod)

Abstract Views :180 | PDF Views:2

Authors

I. E. Otuokere ¹, F. J. Amaku ¹

Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG

Source

Asian Journal of Research in Pharmaceutical Sciences, Vol 5, No 3 (2015), Pagination: 175-180

Abstract

1-(2-methylpropyl)-1H-imidazo[4,5]quinolin-4-amine (imiquimod) is an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. Conformational analysis and geometry optimization of imiquimiod was performed according to the Hartree-Fock (HF) calculation method by ArgusLab 4.0.1 software. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles, torsional effects of twisting about single bonds, the Van der Waals attractions or repulsions of atoms that came close together, and the electrostatic interactions between partial charges in imiquimod due to polar bonds. The steric energy for imiquimiod was calculated to be 59.09 kcal/mol. It was concluded that the lowest energy and most stable conformation of imiquimiod was 59.09 kcal/mol. The most energetically favourable conformation of imiquimiod was found to have a heat of formation of 908.38 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using ArgusLab software. The most feasible position for the drug to interact with the receptor was found to be -95.99 au (-60240.26 kcal/mol).

Keywords

Imiquimod, Self-Consistent Field, Arguslab Software, Conformational Analysis.

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