IN SILICO STUDY OF ECTOINE PROTECTION MECHANISM ON THE STABILITY OF LIPASE CONFORMATION IN METHANOL-WATER CO-SOLVENT SYSTEM

• Main Author: Wandaputri, Nadia
• Format: Final Project
• Language: Indonesia
• Subjects: Kimia
• Online Access: https://digilib.itb.ac.id/gdl/view/55068
• Institution: Institut Teknologi Bandung

Lipase from the Burkholderia cepacia bacteria is an enzyme used by the oil and gas industry to produce biodiesel. In the production process, a stable lipase with a fairly wide tolerance level for solvents containing methanol is needed. A way to increase the stability of lipase against methanol is to add a compatible solute that can protect the effect of methanol on lipase conformation. Ectoine produced by halophilic bacteria is a compatible solute that has been widely used. The results of previous studies showed that ectoine was able to maintain lipase stability in the methanol- water co-solvent system. However, it is not yet known how the protective mechanism of ectoine to lipase in overcoming this methanol disruption. Molecular dynamics simulation is a computational method that can represent the interaction of atomic molecules over a certain period of time. This research will study the protection mechanism of ectoine in the methanol-water co-solvent system at the atomic level with a molecular dynamics simulation approach using the GROMACS program. Simulations have been carried out at a temperature of 300 K with various concentrations of ectoine and methanol for 150 ns. Using the analysis of the radius of gyration, radial distribution function, and secondary structure it is found that ectoine reduced the effect of methanol disruption to lipase conformation with an optimum condition of 25 mM ectoine and 40% v/v methanol.