Condensed Matter

   

Molecular Mechanics and Quantum Chemical Study on Sites of Action of Sanguinarine Using Vibrational Spectroscopy Based on Molecular Mechanics and Quantum Chemical Calculations

Authors: Ricardo Gobato, Alireza Heidari

Sanguinarine is an alkaloid studied in the treatment of cancer cell proliferation. Found in several plants with Argemone mexicana Linn, the plant is used in traditional medicine from several countries with Mexico and India in the natural treatment of wounds, conjunctivitis and as hallucinogen. Due to these studies of this alkaloid, a study was made on a molecular structure of the sanguinarine, through quantum chemistry, via computational methods such as molecular mechanics, PM3, Hartree-Fock, density functional theory and Møller-Plesset. The main site of molecular interaction was determined to be the hydrogen atoms. This has a strong antioxidant potential in its structure. It probably interacts with free radicals reducing their carcinogenic effect on cells. A study of the infrared spectrum complemented the paper.

Comments: 23 Pages. Malaysian Journal of Chemistry, 2018, Vol. 20(1), 1 – 23. Key words: Density functional theory; Hartree-Fock, Møller-Plesset; molecular geometry; quantum chemistry, PM3; sanguinarine. Received: March 2018; Accepted: April 2018.

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[v1] 2018-07-09 08:08:26

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