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Computer Modeling of Activated Carbon for Fusicoccin

Have retrieved an X-ray structure of fusicoccin from the Brookhaven Protein Database (entry 3IQV) and optimized its geometry using molecular mechanics (MMFF) followed by semi empirical calculations (PM3). The size of the molecule (to its van der Waals limit) is about 1.9 x 1.5 x l.l nm. As it can rotate freely in solution it is unlikely to be bound within pores that are smaller than the compound's largest dimension. Overlaying the molecule on a model of a graphene sheet and removing carbon atoms until fusicoccin just fits leaves a pore just over 2.1 nm in diameter. To allow for any solvent and rapid molecular rotation, we would suggest a pore size of 2.5 nm as the minimum that could be expected to bind the molecule.

According to the results of computer modeling, cleaning composite components of fusicoccin using microporous carbon adsorbents not suitable as the size of the molecule of fusicoccin more than micropores and in the following figure (Fig. 5.3) the optimum pore size for purification of constituents of fusicoccin was determined by computer simulation.

The optimal pore size of carbon for column chromatography

Figure 5.3 The optimal pore size of carbon for column chromatography.

By the computer modeling results chosen mesoporous activated carbons.

Extract of Phytohormone of Fusicoccin Containing Components

Fusicoccin was obtained by a technique developed in the ICP, as part of the bouquet of organic compounds. In this connection, there arose the task of separation of biologically active substances. To solve this task, the technique has been used with liquid chromatography sorbent made of Greek walnut (GW). A distinguishing property of the selected sorbent is that it contains carbon and silica in its structure, this leading to the presence of both hydrophobic and hydrophilic properties. To control the chromatographic separation, a UV monitor type Uvicord S II manufactured by LKB (Sweden) was used.

To release columns from unadsorbed substances, the column was washed with 10% ethanol to completely remove them, and then bounded with sorbent phytohormone was eluted with 50% ethanol.

The spectroscopic study of purified GW was conducted on spectrophotometer Ultrospec +1100 pro company of Amersham Biosciences (UK) in the ultraviolet and visible regions of the spectrum.

For the test, GW samples obtained at temperature of 750°C were chosen. To compare the specific characteristics, nanomaterial organic gel Octyl Sepharose CL-4B (Sweden) used in the world today was taken.

The liquid containing FC was passed through a separation column with the experimental material. The results of the chromatographic separation are shown in Fig. 5.4.

Curves of chromatographic separation of fusicoccin on the column GW-750°C (left) and organic gel Octyl Sepharose CL-4B (right)

Figure 5.4 Curves of chromatographic separation of fusicoccin on the column GW-750°C (left) and organic gel Octyl Sepharose CL-4B (right).

The first peak (Fig. 5.4) contained substances that do not bind with sorbent. For release the column from unadsorbed substances, the column was washed with 10% ethanol prior to complete removal, and then the phitohormone bound with the sorbent was eluted with 50% ethanol (second peak). Analysis of the figures of separation suggests that the synthesized sorbent has separation characteristics which are not inferior to the world analogues. However, the greatest advantage of this material is that it has a high resistance with respect to the microbiological media and the lack of parasitic sorption, unlike organic gel Octyl Sepharose CL-4B (b), having agarose in its structure.

 
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