Biomedical Scinece and Research Journals | Antibiotic-Receptor Molecular Interactions
The antibiotic (penicillin G) and receptor Escherichia Coli (e-coli)
have been gotten from Protein Data Bank (pdb). Molecular interactions
between these molecules are achieved through calculations of potential
energy surface (PES) and molecular dynamics. These calculations are
related to the structure of the molecules. Single point calculations of
penicillin G interacting with e-coli molecules are carried out to obtain
potential
wells, for knowing whether there is attraction or repulsion between
them. When calculating and graphing the minimum energies, we can realize
that
there is physisorption between these molecules.
Furthermore, molecular
dynamics of one system of 8 molecules of penicillin G with 1 molecule of
e-coli, and another of 8 molecules of e-coli with 1 of penicillin G are
accomplished. A histogram is made with the distances obtained from
centroids
of each molecule, and the radial distribution is calculated to obtain
dispersion of the molecules according to the distance. The graphs of
radial
distribution g(r) in both cases have similar variation according to the
distance. Universal Forcefield with Forcite of BIOVIA Materials Studio
has
been used for either energy calculations or molecular dynamics. We infer
that e-coli microorganism is pulled out by means of physisorption with
antibiotic penicillin G.
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Biomedical Science and Research
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