Laboratory of Magnetic Tomography and Spectroscopy

Head of Laboratory

Khokhlov, Alexei R

DSc in Physics and Mathematics, Professor, Full member of the Russian Academy of Sciences 
Publications
822
Citations
20 790
h-index
70
Authorization required.

· Determination of the structure of physiologically active compounds by NMR spectroscopy;

· Determination of the structure of proteins and nucleic acids in solution by multidimensional heteronuclear NMR spectroscopy;

· The study of protein dynamics by NMR methods;

· NMR studies of protein-protein and protein-ligand interactions;

· Search and design of biologically active compounds by NMR screening methods;

· The study of the physiological state of the human and animal body by NMR-metabolomics methods;

· Magnetic resonance imaging of small laboratory animals;

· Multicore (1H, 2D, 13C, 31P, 19F, 23Na) in vivo NMR spectroscopy.

  1. NMR spectroscopy of liquids (1D, 2D, 3D);
  2. NMR spectroscopy of solids with rotation of samples at a magic angle
  3. In vivo NMR spectroscopy on laboratory animals
  4. Magnetic resonance imaging
  5. Molecular dynamics and quantum chemical calculations
  6. Recombinant protein expression
  7. Cloning
  8. Organic synthesis
  9. NMR spectroscopy
  10. Gel electrophoresis
Alexei Khokhlov
Head of Laboratory
Vladimir Polshakov
Leading researcher
Gulyaev, Mikhail Vladimirovich
Mikhail Gulyaev
Senior Researcher
Anisimov, Nikolay V
Nikolay Anisimov
Senior Researcher
Pavlova, Olga S
Olga Pavlova
Researcher
Sofia Mariasina 🥼 🤝
Researcher
Alexander Rudenko 🥼
Junior researcher
Roman, Roman S
Roman Roman
PhD student

Research directions

Development and synthesis of spin labels for the study of methyltransferases

Design by NMR screening of inorganic pyrophosphatase and formate dehydrogenase inhibitors - potential antibacterial agents

Investigation of the structure in solution and dynamic properties of inorganic pyrophosphatase from Mycobacterium tuberculosis and Staphylococcus aureus formate dehydrogenase

Determination of human vitamin status according to NMR-metabolomics data

Determination of the structure of new physiologically active compounds (antibiotics, antifungal and anticancer drugs).

Study of the structure and properties of the Clamp protein, a factor regulating dose compensation in drosophila

The study of zinc-dependent oligomerization of β-amyloid peptide associated with the development of Alzheimer's disease

Study of the structure and properties of telomerase proteins of thermophilic yeast Hansenula polymorpha

Determination of the structure and properties of WBSCR27 methyltransferase associated with Williams syndrome

Investigation of the structure in solution and dynamic properties of inorganic pyrophosphatase from Mycobacterium tuberculosis and Staphylococcus aureus formate dehydrogenase

Publications and patents

Kuklin S.A., Safronov S.V., Latypova A.F., Fedorovskii O.Y., Buzin M.I., Peregudov A.S., Khakina E.A., Frolova L.A., Troshin P.A., Khokhlov A.R.
Polymer Q1 Q2
2024-10-01 citations by CoLab: 0
Barabanova A.I., Vorozheykina A.V., Glagolev M.K., Komarov P.V., Khokhlov A.R.
2024-08-12 citations by CoLab: 0 Abstract
Using complementary experimental and theoretical approaches, we demonstrate a way to obtain stimuli-responsive copolymers that form reversible globular nanostructures.
Kuklin S.A., Safronov S.V., Peregudov A.S., Khakina E.A., Babaskina M.M., Ezernitskaya M.G., Fedorovskii O.Y., Kobeleva E.S., Kulik L.V., Frolova L.A., Troshin P.A., Khokhlov A.R.
2024-05-27 citations by CoLab: 0 Abstract
Two new compounds BT-PDI and BT2-PDI2 were synthesized by the Sonogashira reaction between 4,7-diethynyl-2,1,3- benzothiadiazole and bromoperylene diimide derivatives. The HOMO and LUMO energy levels estimated by UV-VIS spectroscopy and cyclic voltammetry were –5.66/–3.75 and –5.33/–3.41 eV for the BT-PDI and BT2-PDI2, respectively; both compounds form high-quality and smooth coatings on the perovskite surface with the root mean square roughness values 5.95 and 7.80 nm for the BT-PDI and BT2-PDI2 films, respectively; the electron mobilities in the solid films estimated by photo-CELIV method are equal to 5.0 × 10–5 and 3.0 × 10–5 cm2 V–1 s–1, respectively. Both compounds being tested as electron transport layers in perovskite solar cells showed efficiency values of 14.44 and 13.01% for BT-PDI and BT2-PDI2, respectively.
Grinberg V.Y., Burova T.V., Grinberg N.V., Dubovik A.S., Plashchina I.G., Khokhlov A.R.
2024-02-01 citations by CoLab: 0 Abstract
Interaction of bovine β-lactoglobulin (BLG) with several flavor compounds (FC) (2-methylpyrazine, vanillin, 2-acetylpyridine, 2- and 3-acetylthiophene, methyl isoamyl ketone, heptanone, octanone, and nonanone) was studied by high-sensitivity differential scanning calorimetry. The denaturation temperature, enthalpy, and heat capacity increment were determined at different FC concentrations. It was found that the denaturation temperature and heat capacity increment do not depend on the FC concentration, while the denaturation enthalpy decreases linearly with the FC concentration. These thermodynamic effects disclose the preferential FC binding to the unfolded form of BLG. By the obtained calorimetric data, the free energies of FC binding vs. the FC concentrations were calculated. These dependences were shown to be linear. Their slope relates closely to the overall FC affinity for the unfolded BLG in terms of the Langmuir binding model. The overall BLG affinity for FC varies from 20 M-1 (2-methylpyrazine) up to 360 M-1(nonanone). The maximal stoichiometry of the BLG-FC complexes was roughly estimated as a ratio of the length of the unfolded BLG to the molecular length of FC. Using these estimates, the apparent BLG-FC binding constants were determined. They are in the range of 0.3-8.0 M-1 and correlated strictly with the FC lipophilicity descriptor (logP).
Kuklin S.A., Safronov S.V., Fedorovskii O.Y., Khakina E.A., Peregudov A.S., Ezernitskaya M.G., Komissarova E.A., Emelianov N.A., Uvarov M.N., Kulik L.V., Frolova L.A., Troshin P.A., Khokhlov A.R.
2024-02-01 citations by CoLab: 1 Abstract
A series of four new oligomeric derivatives of NFA, NFA(S), NFA(Se) and NFA(N) with terminal perylene diimide groups modified with heteroatoms of S, Se, and N, were successfully synthesized and fully characterized by a variety of physicochemical methods. Due to deep LUMO levels, all compounds have an electron-acceptor character, which allows them to perform as electron transport compounds in perovskite solar cells of p-i-n architecture. The highest efficiency of 17.23 % was delivered by the solar cells with NFA(Se) electron transporting layer.
Kozhunova E.Y., Inozemtseva A.I., Nazarov M.A., Nikolenko A.D., Zhvanskaya E.S., Kiselyova O.I., Motyakin M.V., Kutyakov S.V., Pakhomov A.A., Itkis D.M., Chertovich A.V., Khokhlov A.R.
2024-01-01 citations by CoLab: 8 Abstract
In this paper, we provide a thorough electrochemical study of redox-active nanosized cationic gels which are promising materials for redox flow battery electrolytes. We use two-step synthesis under mild aqueous conditions: precipitation polymerization of nanogels based on poly-(N-isporopylacrylamide-co-N-(3-aminopropyl)methacrylamide hydrochloride) (PNIPAM-co-APMA), and grafting of redox-active 4-(3-carboxypropanamido)-TEMPO units to the nanogels. We demonstrate stable reduction–oxidation behavior of such nanogels and suggest a universal approach to evaluate the “effective” concentration and diffusion coefficient of redox-active groups grafted to nanogel particles. For the TEMPO-grafted PNIPAM-co-APMA nanogels we find the “effective” concentration of TEMPO-groups to be approximately 50 % of their total concentration and demonstrate an increase of the “effective” concentration upon electrode rotation. Also, we investigate electron transfer kinetics of redox-active nanogels and provide an evidence that the adsorbed layer of nanogels facilitates electron transfer.
Grinberg V.Y., Burova T.V., Grinberg N.V., Dubovik A.S., Tikhonov V.E., Moskalets A.P., Orlov V.N., Plashchina I.G., Khokhlov A.R.
2023-10-01 citations by CoLab: 3 Abstract
Energetics of chitosan (CS) polyplexes and conformational stability of bound DNA were studied at pH 5.0 by ITC and HS–DSC, respectively. The CS–DNA binding isotherm was well approximated by the McGhee–von Hippel model suggesting the binding mechanism to be a cooperative attachment of interacting CS ligands to the DNA matrix. Melting thermograms of polyplexes revealed the transformation of different conformational forms of bound DNA in dependence on the CS/DNA weight ratio rw. At 0
Blagodatskikh I.V., Vyshivannaya O.V., Tishchenko N.A., Orlov V.N., Tikhonov V.E., Bezrodnykh E.A., Ezernitskaya M.A., Khokhlov A.R.
2023-07-01 citations by CoLab: 8 Abstract
The interaction between carboxymethyl cellulose and partially reacetylated chitosan soluble in acidic and alkaline aqueous media is studied by light scattering and isothermal titration calorimetry in a wide pH range. It is shown that the formation of polyelectrolyte complexes (PEC) can occur in the pH range of 6–8, while this pair of polyelectrolytes loses the ability to complexation upon transition to a more alkaline medium. The revealed dependence of the observed enthalpy of interaction on the ionization enthalpy of the buffer indicates the participation of proton transfer from the buffer substance to chitosan and its additional ionization in the binding process. This phenomenon is first observed in a mixture of a weak polybase chitosan and a weak polyacid. The possibility to obtain soluble nonstoichiometric PEC by a direct mixing of the components in a weakly alkaline medium is shown. The resulting PECs are polymolecular particles in shape close to homogeneous spheres with a radius of about 100 nm. The obtained results are promising for creating of biocompatible and biodegradable drug delivery systems.
Kuklin S.A., Safronov S.V., Fedorovskii O.Y., Khakina E.A., Kulik L.V., Utkin D.E., Frolova L.A., Troshin P.A., Khokhlov A.R.
2023-05-19 citations by CoLab: 3 Abstract
New small molecule photovoltaic materials containing benzimidazole fragment were prepared by cross-coupling of the corresponding 1-bromo-4-(imidazol-2-yl)benzenes with multiborylated/stannylated polycyclic (het)arenes. Energies of HOMO/LUMO levels were calculated from cyclic voltammetry and UV/VIS spectroscopy data and are within the ranges –5.27... –5.73 and –2.33...–2.89 eV, respectively. Solar cells based on three different perovskites as light absorbing layers and compound SM7 as electron transporting material demonstrated power conversion efficiency values up to 10.78% without doping additives or perovskite engineering.
Mitrofanov A.Y., Murashkina A.V., Barabanova A.I., Vorozheykina A.V., Zubavichus Y.V., Khokhlov A.R., Beletskaya I.P.
2023-04-01 citations by CoLab: 6 Abstract
A new catalytic system based on copper supported on poly(N-vinylimidazole-co-N-vinylcaprolactam) was investigated. Various compositions of copolymers were checked to compare their influence on the catalytic activity. Copolymer with 25 mol% of N-vinylimidazole and 75 mol% of N-vinylcaprolactam showed the best catalytic efficiency along with its recycling ability in the click reaction and Chan-Lam coupling.
Keshtov M.L., Khokhlov A.R., Shikin D.Y., Alekseev V., Chayal G., Dahiya H., Singh M.K., Chen F.C., Sharma G.D.
ACS Omega Q2 Q2 Open Access
2023-01-02 citations by CoLab: 2 PDF Abstract
We have designed a new medium bandgap non-fullerene small-molecule acceptor consisting of an IDT donor core flanked with 2-(6-oxo-5,6-dihydro-4H-cyclopenta[c]-thiophene-4-ylidene) malononitrile (TC) acceptor terminal groups (IDT-TC) and compared its optical and electrochemical properties with the IDT-IC acceptor. IDT-TC showed an absorption profile from 300 to 760 nm, and it has an optical bandgap of 1.65 eV and HOMO and LUMO energy levels of −5.55 and −3.83 eV, respectively. In contrast to IDT-IC, IDT-TC has an upshifted LUMO energy level, which is advantageous for achieving high open-circuit voltage. Moreover, IDT-TC showed higher crystallinity and high electron mobility than IDT-IC. Using a wide bandgap D–A copolymer P as the donor, we compared the photovoltaic performance of IDT-TC, IDT-IC, and IDT-IC-Cl nonfullerene acceptors (NFAs). Polymer solar cells (PSCs) using P: IDT-TC, P: IDT-IC, and P:IDT-IC-Cl active layers achieved a power conversion efficiency (PCE) of 14.26, 11.56, and 13.34%, respectively. As the absorption profiles of IDT-IC-Cl and IDT-TC are complementary to each other, we have incorporated IDT-TC as the guest acceptor in the P: IDT-IC-Cl active layer to fabricate the ternary (P:IDT-TC: IDT-IC-Cl) PSC, demonstrating a PCE of 16.44%, which is significantly higher than that of the binary BHJ devices. The improvement in PCE for ternary PSCs is attributed to the efficient exploitation of excitons via energy transfer from IDT-TC to IDT-IC-Cl, suitable nanoscale phase separation, compact stacking distance, and more evenly distributed charge transport.
Grinberg V.Y., Burova T.V., Grinberg N.V., Tikhonov V.E., Dubovik A.S., Orlov V.N., Plashchina I.G., Usov A.I., Khokhlov A.R.
2023-01-01 citations by CoLab: 2 Abstract
β-lactoglobulin–oligochitosan (MW 9500 Da) system was studied under conditions of protein-polysaccharide incompatibility, the dipole-charge, and charge-charge protein-polysaccharide interactions at pH 3.0, 5.5, and 6.0, respectively, using ITC, DSC, and DLS. At pH 5.5 and 6.0, the ITC data revealed a complex formation between β-lactoglobulin and oligochitosan. The binding curves of the protein to the polysaccharide were obtained. The binding parameters, namely, the number of sites ( n ) and the binding constant ( K b ), were estimated in terms of the Langmuir equation. These are n = 2.8 ± 0.1 and K b = 10 6.4±0.1 M −1 at рН 5.5, while n = 1.5 ± 0.1 and K b = 10 5.6±0.1 M −1 at рН 6.0. At pH 3.0, when both the protein and polysaccharide are positively charged, the denaturation parameters of β-lactoglobulin in the β-lactoglobulin–oligochitosan system and in the absence of the polysaccharide coincide independently of the system composition. Under conditions of the complexation, the denaturation parameters of β-lactoglobulin (the denaturation temperature, enthalpy, entropy, and width) displayed complicated dependences on the oligochitosan content. Their analysis supported by measurements of the diffusion coefficients implied that the conformational stability of β-lactoglobulin in the β-lactoglobulin–oligochitosan complexes was defined by the complex composition and supramolecular structure of oligochitosan. • ⦁BLG conserves its stability under conditions of BLG–OCS thermodynamic incompatibility. • ⦁BLG–OCS complexes are formed at pH ≥ 5.2 by dipole-charge or electrostatic interactions. • ⦁BLG–OCS affinity is enthalpy-driven and unusually high ( K b ∼10 6 M −1 ). • ⦁BLG–OCS complexation stabilizes dimeric or tetrameric forms of bound BLG. ⦁ •Stability of bound BLG decreases at low and increases at high OCS concentrations.
Akhukov M.A., Chorkov V.A., Gavrilov A.A., Guseva D.V., Khalatur P.G., Khokhlov A.R., Kniznik A.A., Komarov P.V., Okun M.V., Potapkin B.V., Yu. Rudyak V., Shirabaykin D.B., Skomorokhov A.S., Trepalin S.V.
2023-01-01 citations by CoLab: 11 Abstract
• A Multiscale modeling package of polymer-based nanomaterials is presented. • It provides automatic material construction and data transfer between levels of simulations. • Examples illustrating package operation are described. We present a MULTICOMP package developed for multiscale modeling of polymer-based nanomaterials. The package implements GUI-based tools for the automatic construction of various types of polymer systems with the transition from the atomistic level of modeling to the mesolevel and from the mesolevel to the macrolevel. Using automated scripts, researchers can construct different kinds of nanomaterials, create flexible simulation schemas and define how data are transferred between engaged software modules and tools. The package makes it possible to analyze structural, thermophysical, mechanical properties, the cohesive energy density, the viscosity of polymer melts, and the diffusion of small molecules. Due to the client–server organization, the package can perform calculations on local and remote computing facilities and transfer the most time-consuming calculations to supercomputers. Examples of preparation and characterization of a cross-linked polymer matrix, a clay-based nanocomposite, and analyzing their properties illustrate MULTICOMP package operation.
Arzhakova O.V., Arzhakov M.S., Badamshina E.R., Bryuzgina E.B., Bryuzgin E.V., Bystrova A.V., Vaganov G.V., Vasilevskaya V.V., Vdovichenko A.Y., Gallyamov M.O., Gumerov R.A., Didenko A.L., Zefirov V.V., Karpov S.V., Komarov P.V., et. al.
2022-12-01 citations by CoLab: 30 Abstract
The main challenge of modern polymer science is to search for ways of further development of polymer civilization, which obviously includes living organisms on the Earth, without harmful consequences for civilization and the planet in its entirety. The review considers approaches to handle the problem of environmental accumulation of plastic waste. Promising trends in the development of polymer technologies, which can significantly reduce the amount of waste produced, are highlighted. Separate Sections address original methods of additive manufacturing technologies, such as the extrusion printing technique to produce multilayer films, 3D printing by using high-temperature polyimide materials, new functional siloxane oligomers and hydrogels for medical uses. Much attention is paid to the development and applications of biodegradable materials in medicine, packaging industry and agriculture. An analysis of the European strategy for plastics and plastic disposal demonstrates that it has a number of limitations due to high energy requirements and changes in Earth's carbon balance. The modern approach to plastic waste management free from these shortcomings is briefly outlined.<br> Bibliography — 1233 references.
Базыленко Т. Ю., Гуляев М. В., Добринский Э. К., Зиновьев С. В., Зубов В. П., Ищенко А. А., Каргина Ю. В., Ольхов А. А., Пирогов Ю. А., Паршуткин А. Е., Савилов С. В., Тимошенко В. Ю., Харин А. Ю., Шаронова Н. В.
RU2701106, 2019

Lab address

Ленинские горы, дом 1, строение 73
Authorization required.