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http://nopr.niscpr.res.in/handle/123456789/16667| Title: | A physicochemical approach to interpret the biological activities of some dipeptide systems |
| Authors: | Hashem, Kh M E Ali, F A-E-A Ibrahim, MAT |
| Issue Date: | Dec-1999 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The biological activities of four iso-nicotinoyl dipeptide systems are attributed to some physicochemical parameters. The semi-empirical MNDO together with the AM 1 methods, have been applied to define these parameters by optimizing the structural energy of the four systems with respect to incremental variation of their backbone dihedral angles. The lowest energetic structures are determined by generating two ECD maps by plotting ϕ11 vs ѱ11 and ѱ11 vs ϕ21 dihedral angles for each of the four systems. The comparison between the lowest ene rgetic structures reveals that these systems have permanent dipole moments. Based on the different susceptibilities of the dipeptide tails to rotate as bonded charged masses around the X-axis of the molecular frame. the Gaussian cylinders characteristic by nine different charged zones could be speculated . The sign of the residual charges on the zones corresponding to the backbone's bonds and side chain residues, which are labeled ,section 2, are defined as the required physicochemical parameters. It appears that the biological activity of each system is, affected by the sign of the charges allocated on the above section of each system. If the charge is +ve then the corresponding dipeptide system(s) should possess biological activities , otherwise the system(s) are biologically inactive. |
| Page(s): | 1349-1358 |
| ISSN: | 0975-0983(Online); 0376-4699(Print) |
| Appears in Collections: | IJC-B Vol.38B(12) December 1999] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCB 38B(12) 1349-1358.pdf | 1.83 MB | Adobe PDF | View/Open |
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