COMPUTATIONAL STUDY ON THE GEOMETRY OPTIMIZATION AND EXCITED – STATE PROPERTIES OF OXYBUPROCAINE BY ARGUSLAB 4.0.1 SOFTWARE

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Published: 2015-12-07

Page: 33-39


F. J. AMAKU

Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Nigeria

I. E. OTUOKERE *

Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Nigeria

K. K. IGWE

Department of Vet. Biochemistry and Pharmacology, Michael Okpara University of Agriculture, Umudike, Nigeria

*Author to whom correspondence should be addressed.


Abstract

Oxybuprocaine(2-(diethylamino)ethyl4-amino-3-butoxybenzoate) is used especially in ophthalmology and otolaryngology for numbing the surface of the eye, mucous membranes of the nostrils, pharynx, diagnostic purposes and small operations. Conformational analysis and geometry optimization of Oxybuprocaine was performed according to the Hartree-Fock (HF) calculation method by ArgusLab 4.0.1 software. This study is aimed at calculating the most feasible energy for Oxybuprocaine to interact with receptors. Heat of Formation of Oxybuprocaine was 1117.2439 kcal/mol, the steric energy calculated for Oxybuprocaine was 0.11401653 a.u. (71.54651835 kcal/mol) and SCF energy was found to be -128.6955438105 au (-80757.7458 kcal/mol), which is the most feasible position for the drug to interact with the receptor.

Keywords: Oxybuprocaine, molecular mechanics, hartree-fock, Arguslab software


How to Cite

AMAKU, F. J., OTUOKERE, I. E., & IGWE, K. K. (2015). COMPUTATIONAL STUDY ON THE GEOMETRY OPTIMIZATION AND EXCITED – STATE PROPERTIES OF OXYBUPROCAINE BY ARGUSLAB 4.0.1 SOFTWARE. Journal of International Research in Medical and Pharmaceutical Sciences, 8(1), 33–39. Retrieved from https://ikprress.org/index.php/JIRMEPS/article/view/1952

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