Volume No. :   4

Issue No. :  4

Year :  2014

ISSN Print :  2231-5640

ISSN Online :  2231-5659


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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 (Finasteride)



Address:   I.E. Otuokere1 and C.O. Alisa2
1Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Nigeria
2Department of Chemistry, Federal University of Technology, Owerri, Nigeria
*Corresponding Author
DOI No:

ABSTRACT:
Finasteride, N-(1,1-dimethylethyl)-3-oxo-(5a, 17ß)-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 5a – 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 5a – reductase was found to be -100315.73 kcal/mol.
KEYWORDS:
Finasteride, ArgusLab 4.0.1 software, benign prostatic hyperplasia, geometry optimization, potential energy.
Cite:
I.E. Otuokere, C.O. Alisa. 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 (Finasteride). Asian J. Res. Pharm. Sci. 4(4): Oct.-Dec. 2014; Page 169-173.
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