Abstract

Rosmarinic acid (RA) is an ester of caffeic acid and 3, 4-dihydroxyphenyllacticacid. It is commonly found in Coleus blumei, Salvia officinalis, Melissa officinalis and Rosmarinus officinalis. The biosynthesis of RA starts with precursor molecules L-phenylalanine and L-tyrosine. Simulation of RA biosynthetic pathway was done using Gepasi Software, includes the reaction kinetics of each step of the pathway and different integration methods such as Euler's method. Optimization of the significant parameters responsible for RA biosynthesis was carried out. As the goal of the work was to increase the productivity of i.e. to maximize the concentration of the RA, the final concentration of RA ([RA]t) was selected as an objective function and selected initial concentration of the Caffeoyl-3'-4'hydroxyphenyllactic acid (3'C4HPLA) as parameter constraint and varied its initial concentration as: 0≤ [3'C4HPLA]i ≤ 0.025. Several optimization methods such as Simulated annealing, Evolutionary algorithms and Genetic algorithms were used to optimize the objective function. After optimization the final concentration of RA was slightly higher (4.566132e-002 mM) than before optimization (4.047119e- 002 mM). On the basis of results obtained, it is clear that 4-hydroxyphenyllactic acid and 3'C4HPLA play major role in the high productivity of the RA.

Highlights

  • A model is a representation of some observable natural phenomenon

  • If one desires to increase the productivity of any biochemical product in the pathway, a long process of biochemical analysis and researches needs to be carried out. This takes much amount of money and human effort and there was no guarantee of positive result

  • Computer evaluates the pathway in the mathematical language by using ordinary differential equations and many numerical integration methods

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Summary

Introduction

A model is a representation of some observable natural phenomenon. To model a particular phenomenon on the basis of some observations, first a conceptual part is developed, (but not always) a mathematical part and ( not always) an experimental part. The process of making the model work is called simulation. Simulation can be carried out for at least two distinct purposes: one might be interested in using it to test the theory that the model is based upon, or, if the theory seems to be satisfactory, to predict situations that might occur (be observed) in 'reality'. Simulation can be carried out in biological systems . One can simulate any biological molecule (protein) or any biological process such as any metabolic pathway that may be for synthesis or degradation of particular metabolite

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