International Journal of Chemical and Biomolecular Science
Articles Information
International Journal of Chemical and Biomolecular Science, Vol.1, No.4, Dec. 2015, Pub. Date: Nov. 12, 2015
In silico Conformational Analysis and Excited – State Properties of a Highly Potent Antitumor Agent 5-[(1e)-3,3-dimethyltriaz-1-en-1-yl]-1h-imidazole-4-carbaldehyde (Dacarbazine)
Pages: 271-277 Views: 1198 Downloads: 805
Authors
[01] Amaku Friday James, Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Nigeria.
[02] Otuokere Ifeanyi Edozie, Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Nigeria.
[03] Igwe Kalu Kalu, Department of Vet. Biochemistry and Pharmacology, Michael Okpara University of Agriculture, Umudike, Nigeria.
Abstract
Dacarbazine (5-[(1E)-3,3-dimethyltriaz-1-en-1-yl]-1H-imidazole-4-carbaldehyde) is a member of the class of alkylating agents, which destroy cancer cells by adding an alkyl group to its DNA of the receptor. Conformational analysis and geometry optimization of dacarbazine 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. Surfaces were created to visualize excited state properties such as highest occupied molecular orbital’s (HOMO), lowest unocupied molecular orbital’s (LUMO) and electrostatic potentials (ESP) mapped density. The minimum potential energy was calculated by geometry convergence function by Arguslab software. The most feasible position for the drug to interact with the receptor was found to be -77.651300 au (- 48726.970800 kcal/mol).
Keywords
Dacarbazine, Molecular Mechanics, Arguslab Software, Cancer
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