Publications by authors named "Alexey N Romanov"

4 Publications

  • Page 1 of 1

On the origin of near-IR luminescence in Bi-doped materials (II). Subvalent monocation Bi⁺ and cluster Bi₅³⁺ luminescence in AlCl₃/ZnCl₂/BiCl₃ chloride glass.

Opt Express 2012 Mar;20(7):7212-20

Research Computer Center of M.V.Lomonosov Moscow State University, 1 Leninskie Gory, Build. 4, 119992 Moscow, Russia.

Broadband NIR photoluminescence (from 1000 to 2500 nm) was observed from partially reduced AlCl₃/ZnCl₂/BiCl₃ glass, containing subvalent bismuth species. The luminescence consists of three bands, assigned to Bi⁺ , Bi₂⁴⁺, and Bi₅³⁺ ions. The physical and optical characteristics of these centers and possible contribution to NIR luminescence from bismuth-doped oxide glasses are discussed.
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March 2012

New synthetic thrombin inhibitors: molecular design and experimental verification.

PLoS One 2011 16;6(5):e19969. Epub 2011 May 16.

Laboratory of Physical Biochemistry, National Research Center for Hematology, Russian Academy of Medical Sciences, Moscow, Russia.

Background: The development of new anticoagulants is an important goal for the improvement of thromboses treatments.

Objectives: The design, synthesis and experimental testing of new safe and effective small molecule direct thrombin inhibitors for intravenous administration.

Methods: Computer-aided molecular design of new thrombin inhibitors was performed using our original docking program SOL, which is based on the genetic algorithm of global energy minimization in the framework of a Merck Molecular Force Field. This program takes into account the effects of solvent. The designed molecules with the best scoring functions (calculated binding energies) were synthesized and their thrombin inhibitory activity evaluated experimentally in vitro using a chromogenic substrate in a buffer system and using a thrombin generation test in isolated plasma and in vivo using the newly developed model of hemodilution-induced hypercoagulation in rats. The acute toxicities of the most promising new thrombin inhibitors were evaluated in mice, and their stabilities in aqueous solutions were measured.

Results: New compounds that are both effective direct thrombin inhibitors (the best K(I) was <1 nM) and strong anticoagulants in plasma (an IC(50) in the thrombin generation assay of approximately 100 nM) were discovered. These compounds contain one of the following new residues as the basic fragment: isothiuronium, 4-aminopyridinium, or 2-aminothiazolinium. LD(50) values for the best new inhibitors ranged from 166.7 to >1111.1 mg/kg. A plasma-substituting solution supplemented with one of the new inhibitors prevented hypercoagulation in the rat model of hemodilution-induced hypercoagulation. Activities of the best new inhibitors in physiological saline (1 µM solutions) were stable after sterilization by autoclaving, and the inhibitors remained stable at long-term storage over more than 1.5 years at room temperature and at 4°C.

Conclusions: The high efficacy, stability and low acute toxicity reveal that the inhibitors that were developed may be promising for potential medical applications.
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October 2011

Electronically excited states of membrane fluorescent probe 4-dimethylaminochalcone. Results of quantum chemical calculations.

Phys Chem Chem Phys 2011 May 12;13(20):9518-24. Epub 2011 Apr 12.

Research Computer Center, Moscow State University, Leninskiye Gory 1, Moscow, Russia.

Quantum-chemical calculations of ground and excited states for membrane fluorescent probe 4-dimethylaminochalcone (DMAC) in vacuum were performed. Optimized geometries and dipole moments for lowest-lying singlet and triplet states were obtained. The nature of these electronic transitions and the relaxation path in the excited states were determined; changes in geometry and charge distribution were assessed. It was shown that in vacuum the lowest existed level is of (n, π*) nature, and the closest to it is the level of (π, π*) nature; the energy gap between them is narrow. This led to an effective (1)(π, π*) →(1)(n, π*) relaxation. After photoexcitation the molecule undergoes significant transformations, including changes in bond orders, pyramidalization angle of the dimethylamino group, and planarity of the molecule. Its dipole moment rises from 5.5 Debye in the ground state to 17.1 Debye in the (1)(π, π*) state, and then falls to 2 Debye in the (1)(n, π*) state. The excited (1)(n, π*) state is a short living state; it has a high probability of intersystem crossing into the (3)(π, π*) triplet state. This relaxation path explains the low quantum yield of DMAC fluorescence in non-polar media. It is possible that (3)(π, π*) is responsible for observed DMAC phosphorescence.
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May 2011

Ab initio calculation of torsion and inversion barriers of the amino group in aminopyrimidines.

J Phys Chem A 2005 Apr;109(14):3244-9

Laboratory of Structure and Quantum Mechanics of Molecules, Chemistry Department, Moscow State University, Vorobyevy Gory, Russia.

Calculations of the barriers to internal rotation and inversion of the amino group in substituted pyrimidines have been performed. Torsion and inversion barriers were determined by several ab initio methods: HF, HF/MP2, MP4, CISD, QCISD, QCISD(T), CCSD, and CCSD(T). DFT method also employed. Dependencies of the calculated barrier heights on the basis set and the electron correlation level and on the substitution position of the nitrogen atom in the ring were studied. We have determined that for certain molecules relatively low level calculations may eventually provide adequate results, but in general, higher level calculations are necessary.
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April 2005