Event Title

Session 2A: Molecular Modeling and Stability Calculations of Catharanthus roseus

Session Number

Session 2A: 2nd Presentation

Advisor(s)

Dr. Jayaraj Alappat, Ball Horticultural Company

Location

Auditorium

Start Date

26-4-2018 10:35 AM

End Date

26-4-2018 11:20 AM

Abstract

Anthocyanins are pigments produced by flowers, fruits, and leaves of plants that determine the color of plant tissue. These molecules are stabilized by successive glycosylation and acylation reactions that directly correlate to the longevity of the pigments in commercial plants, as studied through the bleaching effect of sunlight on Catharanthus roseus, a model organism. However, different combinations of sugars and acyl acids in the aforementioned reactions occur in nature, with some combinations being more stable than others. Using the modeling software Gaussian 16W, all possible combinations of anthocyanidins, sugars, and acyl acids were modeled in 3D, and optimized to the lowest energy level, as lower energy correlates to more stability. Once all the molecules’ energies were compiled, a few trends became apparent, including the identification of the most stable sugar, acyl acid, anthocyanidin, and combination of the three as the overall most stable pigment. The information collected through these calculations will be used to test lines of Catharanthus to see which ones produce pigments identified as stable. The information will guide the breeders of Catharanthus roseus as to which lines have promise in creating colors that do not lighten in the sun. The results from the molecular orbital calculations will be presented.

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Apr 26th, 10:35 AM Apr 26th, 11:20 AM

Session 2A: Molecular Modeling and Stability Calculations of Catharanthus roseus

Auditorium

Anthocyanins are pigments produced by flowers, fruits, and leaves of plants that determine the color of plant tissue. These molecules are stabilized by successive glycosylation and acylation reactions that directly correlate to the longevity of the pigments in commercial plants, as studied through the bleaching effect of sunlight on Catharanthus roseus, a model organism. However, different combinations of sugars and acyl acids in the aforementioned reactions occur in nature, with some combinations being more stable than others. Using the modeling software Gaussian 16W, all possible combinations of anthocyanidins, sugars, and acyl acids were modeled in 3D, and optimized to the lowest energy level, as lower energy correlates to more stability. Once all the molecules’ energies were compiled, a few trends became apparent, including the identification of the most stable sugar, acyl acid, anthocyanidin, and combination of the three as the overall most stable pigment. The information collected through these calculations will be used to test lines of Catharanthus to see which ones produce pigments identified as stable. The information will guide the breeders of Catharanthus roseus as to which lines have promise in creating colors that do not lighten in the sun. The results from the molecular orbital calculations will be presented.