International Journal of Materials Chemistry and Physics
Articles Information
International Journal of Materials Chemistry and Physics, Vol.1, No.3, Dec. 2015, Pub. Date: Jan. 9, 2016
Conformational Analysis of a Potent Anticancer Drug 3-(4-amino-1-oxo-1,3-dihydro-2h-isoindol-2-yl) Piperidine-2,6-Dione (Lenalidomide)
Pages: 402-406 Views: 1949 Downloads: 1192
[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.
Heterocyclic compounds are currently available as anticancer drugs. Multiple myeloma is a cancer of the blood, characterized by accumulation of a plasma cell clone in the bone marrow. 3-(4-amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl) piperidine-2,6-dione (lenalidomide) is a chemotherapy agent used mainly in the treatment of multiple myeloma. Conformational analysis and geometry optimization of lenalidomide was performed according to the Hartree-Fock (HF) calculation method by ArgusLab 4.0.1 software. The molecular mechanics potential energy function were evaluated in terms of energies associated with bonded interactions (bond length, bond angle and dihedral angle) as well as non-bonded interactions (Vander Waals and electrostatic). Surfaces were created to visualize excited state properties such as highest occupied molecular orbital’s, lowest unoccupied molecular orbital’s and electrostatic potential (ESP) mapped density. The optimized geometries, Mulliken atomic charges and ZDO atomic charges were calculated. The minimum heat of formation 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 -23.107576 au (-14500.236400 kcal/mol). The modelling and the calculations does not only presented to us the opportunity to take a critical look at this novel compound but has also given us the opportunity to compile fundamental result on properties that cannot be calculated in the laboratory.
Lenalidomide, Molecular Mechanics, Arguslab Software, Minimum Energy
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