Computational Studies and Geometry Optimization of Antidiabetic Drug, N,N-dimethylimido Dicarbo Nimidic Diamide
Metformin (N,N-dimethylimidodicarbonimidicdiamide) is an oral antidiabetic drug of the biguanide class. It is the first-line treatment for persons with type 2 diabetes who are overweight or obese and have normal renal function. ACD/I-lab was used to perform in silico nuclear resonance magnetic spectroscopy of metformin. Chemical shifts of methyl protons 6 and 7 occurred as a singlet at 3.03 ppm, while chemical shifts of amino protons 3, 5, 10 and 11 appeared as a singlet at positions 10.16, 6.66, 8.57, and 8.38 ppm, respectively. Chemical shifts of 158.20 and 159.10 ppm were seen in the imine carbons, whereas chemical alterations of 38.77 ppm were seen in the methyl carbons at positions 6 and 7. Argus lab software was used to undertake all conformational analysis (geometry optimization) studies on a window-based computer. The metformin structure was created by Argus Lab, and the semi-empirical Parametric Method 3 was used to minimise it (PM3). The least potential energy was calculated using the geometry convergence algorithm in the Argus lab programme. Surfaces were used to map the density of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and electrostatic potentials (ESP). The minimal potential energy estimated with Argus lab software’s geometry convergence function was 41.537840 kcal/mol. The molecule’s most stable configuration is this energy minimum.
Author (s) Details
I. E. Otuokere
Department of Chemistry, Michael Okpara University of Agriculture, Nigeria.
C. O. Alisa
Department of Chemistry, Federal University of Technology, Nigeria.
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