The respected Comrade
"New areas of medical science and technology where there is urgent practical need should be explored. Koryo medicine should be put on a scientific basis and the latest developments in medical science and technology introduced proactively."
We have carried out quantum chemical study on theoretical interpretation of antioxidant activity of some manganese porphyrins.
Peroxynitrite (ONOO-) is a strong oxidant produced in human body and its increased level can cause disease symptoms such as lipid peroxidation, depletion of antioxidant enzymes and destruction of DNA and protein.
Recently, AEOL series of manganese porphyrins have been synthesized as SOD mimics. For example, AEOL-11216, AEOL-11203 and AEOL-11114 can actively remove active radicals produced in human body. As a leading compound of them, AEOL-10150 has pharmaceutical functions including antioxidant and anti-ageing.
Researchers at Institute of Physical Chemistry have performed quantum chemical study on structure and stability of ionic associates between peroxinitrite and AEOL series of manganese porphyrins (AEOL-10113, AEOL-10150, AEOL-11114, AEOL-11203).
The initial geometric structures of ionic associates between peroxinitrite and AEOL model (Mn(III)P) were optimized by PM7 in MOPAC2016 (version 20.119W), which were used as input data for DFT/M06-2X calculation by ORCA (version 4.2). As basis for Mn, def2-TZVP was chosen and def2-SV(P) was for other atoms. To obtain more accurate result, corrections for dispersion energy (D3) and gCP were applied. NBO analysis was performed for donor-acceptor interaction between Mn(III)P and ONOO-.
The results showed that AEOL-10150 is the most appropriate among four AEOL models in formation of the ionic associate, because AEOL-10150 can need less energy for structural deformation and be favorable to donor-acceptor interaction with ONOO-in formation of the ionic associate.
These theoretical results can be useful in design and synthesis of new SOD mimics and catalytic antioxidant.
The above results were published on "Journal of Inorganic Biochemistry"(2020, 214, 111299) with the title of "Reduction of peroxynitrite by some manganoporphyrins of AEOL series: DFT approach with dispersion correction and NBO analysis" (https://doi.org/10.1016/j.jinorgbio.2020.111299).