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Possible therapeutic targets and promising drugs based on unsymmetrical hetaryl-substituted porphyrins to combat SARS-CoV-2

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Journal of Pharmaceutical Analysis 2021年第6期11卷 691-698页

作者： Yury A.Gubarev natalya Sh.Lebedeva Elena S.Yurina Sergey A.Syrbu aleksey n.kiselev Mikhail A.Lebedev G.A.Krestov Institute of Solution Chemistry of the Russian Academy of Sciences 153045IvanovoRussia Ivanovo State University of Chemistry and Technology 153000IvanovoRussia

Coronavirus disease 2019 is a serious disease that causes acute respiratory syndrome and negatively affects the central nervous *** acute respiratory syndrome coronavirus 2(SARS-CoV-2)crosses the blood-brain barrier due to the spike(S) protein on the surface of the viral ***,it is important to develop compounds that not only have an inhibitory effect but are also capable of completely deactivating the S protein *** study describes the purposeful modification of porphyrins and proposes compounds,asymmetrically hetaryl-substituted porphyrins with benzothiazole,benzoxazole,and n-methylbenzimidazole residues,to deactivate the S protein *** docking of SARS-CoV-2 proteins with hetaryl-substituted porphyrins showed that the viral S protein,nucleocapsid(n) protein,and non-structural protein 13(nsp13) exhibited the highest binding ***-substituted porphyrins form strong complexes(13-14 kcal/mol) with the receptor-binding domain of the S protein,while the distance from the porphyrins to the receptor-binding motif(RBM)does not exceed 20 ?;therefore,RBM can be oxidized by ^(1)O_(2),which is generated by *** porphyrins interact with the n protein in the serine/arginine-rich region,and a number of vulnerable amino acid residues are located in the photooxidation *** damage complicates the packaging of viral RnA into new ***-energy binding of hetaryl-substituted porphyrins with the n-and C-terminal domains of nsp13 was *** binding blocks the action of nsp13 as an enzyme of exoribonuclease and methyltransferase,thereby preventing RnA replication and processing.A procedure for the synthesis of hetaryl-substituted porphyrins was developed,new compounds were obtained,their structures were identified,and their photocatalytic properties were studied.

关键词： Porphyrins SARS-CoV-2 Molecular docking Photoinactivation

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Electro–optic response in thin smectic C* film with chevron structures

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Chinese Physics B 2016年第12期25卷 337-343页

作者： aleksey A Kudreyko nail G Migranov Dana n Migranova Ufa State Petroleum Technological University Department of Physics Bashkir State Pedagogical University Department of General and Theoretical Physics

The effects in electrostatic models of chevron surface-stabilized ferroelectric liquid crystals are investigated through numerical modeling. To study smectic C＊ director distribution within the cell, we consider two nonlinear approaches： the chevron interface does not interplay with the electric field; the electric field interplays with the chevron interface. The obtained results of the director field distribution are compared with the earlier linearized studies. We find that whether or not the electric field interplays with the chevron interface, the electro-optic response requires a generalized approach for its description. The threshold electric field, which is necessary for switching between two stable director states in the chevron cell is evaluated. This study suggests that, in many cases of practical interest, electro-optic response to the electric field and the threshold electric field can be precisely estimated. We argue that, beside being numerically efficient, our approach provides a convenient and a novel standpoint for looking at the electro-optic response problem.

关键词： surface-stabilized ferroelectric liquid crystal chevron structure thin films bistability Euler'sequation

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Prediction of stable Li-Sn compounds:boosting ab initio searches with neural network potentials

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npj Computational Materials 2022年第1期8卷 1278-1290页

作者： Saba Kharabadze Aidan Thorn Ekaterina A.Koulakova aleksey n.Kolmogorov Department of Physics Applied Physics and AstronomyBinghamton UniversityState University of New YorkPO Box 6000BinghamtonNY13902-6000USA

The Li-Sn binary system has been the focus of extensive research because it features Li-rich alloys with potential applications as battery *** present re-examination of the binary system with a combination of machine learning and ab initio methods has allowed us to screen a vast configuration space and uncover a number of overlooked thermodynamically stable *** ambient pressure,our evolutionary searches identified an additional stable Li3Sn phase with a large BCC-based hR48 structure and a possible high-T LiSn_(4)ground *** building a simple model for the observed and predicted Li-Sn BCC alloys we constructed an even larger viable hR75 structure at an exotic 19:6 *** 20 GPa,low-symmetry 11:2,5:1,and 9:2 phases found with our global searches destabilize previously proposed phases with high Li *** findings showcase the appreciable promise machine-learning interatomic potentials hold for accelerating ab initio prediction of complex materials.

关键词： alloys neural network

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Effects of site preparation methods on soil physical properties and outplanting success of coniferous seedlings in boreal forests

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Journal of Forestry Research 2024年第2期35卷 70-80页

作者： aleksey S.Ilintsev Elena n.nakvasina Alexander P.Bogdanov northern Research Institute of Forestry 13 Nikitova Str.Arkhangelsk 163062Russian Federation Department of Silviculture and Forest Management Northern(Arctic)Federal University Named After M.V.LomonosovSevernoy Dviny Emb.17Arkhangelsk 163002Russian Federation

This study assessed the effect of patch scarification and mounding on the physical properties of the root layer and the success of tree planting in various types of *** study was conducted on 12 forest sites in taiga forests of the European part of Russia.A total of 54 plots were set up to assess seedling survival;root collar diameter,height,and heigh increment were measured for 240 seedlings to assess *** the rooting layer,240 soil samples were taken to determine physical *** study showed that soil treatment methods had no effect on bulk density and total porosity in Cladina ***,reduced soil moisture was noted,particularly in mounds,resulting in increased *** Myrtillus sites,there were increased bulk density,reduced soil moisture,and total porosity in the *** treatment in Polytrichum sites resulted in reduced soil moisture and increased aeration *** the Myrtillus and Polytrichum sites,patch scarification had no effects on physical *** Polytrichum sites,survival rates,heights,and heigh increments of bareroot norway spruce seedlings in mounds were higher than in patches;however,the same did not apply to *** Cladina and Myrtillus sites,there was no difference in growth for bareroot and containerised seedlings with different soil *** conditions and soil types should be considered when applying different soil treatment methods to ensure high survival rates and successful seedling growth.

关键词： Boreal forests Mechanical site preparation Patch scarification Mounding Soil properties Containerised seedlings Bareroot seedlings

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Polyhydroxybutyrate/Hydroxyapatite Highly Porous Scaffold for Small Bone Defects Replacement in the nonload-bearing Parts

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Journal of Bionic Engineering 2017年第4期14卷 648-658页

作者： Fedor Senatov natalia Anisimova Mikhail kiselevskiy aleksey Kopylov Viktor Tcherdyntsev aleksey Maksimkin national University of Science and Technology MISIS Leninskiy pr. 4 Moscow 119049 Russian Federation n.n. Blokhin Russian Cancer Research Center Kashirskoye sh. 23 Moscow 115478 Russian Federation

In the present work, Polyhydroxybutyrate （PHB）/Hydroxyapatite （HA） porous composites （10%, 20%, 30 %, 40%, 50% weight HA） were obtained by sintering. PHB/20% HA optimally combines satisfactory mechanical properties with a high content of the bioactive component （HA）. Porous PHB/20% HA scaffolds have shown high mechanical properties （compressive strength of 106 MPa and Young＇s modulus of 901 MPa）. A high volume fraction of interconnected pores （〉 50 vol.%） was achieved with pore size of 50 grn - 500 gm. Biocompatibility of porous pure PHB and PHB/20%HA, as its osseointegration were assessed in vitro and after implantation in laboratory animals. PHB/20% HA （-5% ＋ 0.9%） and pure PHB ~3% ~ 1.4%） samples after 24 hours of incubation with human leucocytes showed no significant level of cytotoxicity when p = 0.648 （p-value）. In vitro massive adhesion of mouse Multipotent Mesenchymal Stromal Cells （MMSC） to the surface of both porous samples was shown. PHB/20% HA induced more intensive MMSC proliferation compared to pure PHB, which are 31% ＋ 6.1% and 20% ＋ 5.7 % respectively when p = 0.039. We observed the resorption （implant surface area was reduced by 49 %） and integration of the porous PHB/20% HA samples into surrounding tissues after 30 days of implantation. The signs of osteoclasts accumulation, neo-angigenesis and new bone formation were observed, which make PHB/20% HA promising for bone tissue engineering.

关键词： polyhydroxybutyrate hydroxyapatite scaffold porous structure implant bone regeneration

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Structural Changes and Electrodynamic Effects in Polymers under Fast Uniaxial Compression

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Chinese Journal of Polymer Science 2021年第5期39卷 601-609,I0007页

作者： aleksey.I.Aleksandrov Ivan A.Aleksandrov Vitaliy G.Shevchenko Aleksandr n.Ozerin n.S.Enikolopov Institute of Synthetic Polymeric Materials RAS 117393 Moscow Profsoyuznaya70 Russian Federation

Rheological explosion in polymers under uniaxial compression in an open volume occurs at the end of continuous rapid plastic deformation after several stages of *** types of polymers were chosen for this study:brittle glassy amorphous polystyrene and thermoplastic semi-crystalline *** pulses were detected during explosion,and their spectra were analyzed with two models.X-ray diffraction methods were used to investigate changes in the structure and morphology of polymers during deformation and rheological *** pores appear in polymer in this process,and their shape and size distribution were derived from X-ray *** main reason for the formation of pores in polymer samples in rheological explosion experiments is the intense microshifts in the polymer volume under the action of high applied pressure.

关键词： Polystyrene Polypropylene X-ray Mechanical properties Compression

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neochaetosphaerella thaxteriospora *** *** Tympanopsis texensis ***.(Coronophorales,Ascomycota)from Texas,USA

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Fungal Diversity 2012年第1期52卷 191-196页

作者： Larissa n.Vasilyeva aleksey V.Chernyshev Steven L.Stephenson Institute of Biology and Soil Sciences Far East Branch of the Russian Academy of SciencesVladivostokRussia A.V.Zhirmunsky Institute of Marine Biology Far East Branch of the Russian Academy of SciencesVladivostokRussia Department of Biological Sciences University of ArkansasFayettevilleAR 72701USA

Ascomata of three species of coronophoraceous fungi collected from the Big Thicket national Preserve and an area immediately adjacent to the preserve were examined with a scanning electron microscope to reveal the distinctive features of the ascomatal *** on the results of the examination,two new species(neochaetosphaerella thaxteriospora and Tympanopsis texensis)are herein described and *** a description and an illustration of Scortechinia acanthostroma are also provided.

关键词： Coronophoraceous fungi neochaetosphaerella Scortechinia Tympanosis

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Genes associated with testicular germ cell tumors and testicular dysgenesis in patients with testicular microlithiasis

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Asian Journal of Andrology 2018年第6期20卷 593-599页

作者： Ilya S Dantsev Evgeniy V Ivkin aleksey A Tryakin Dmitriy n Godlevski Oleg Yu Latyshev Victoriya V Rudenko Dmitry S Mikhaylenko Vyacheslav B Chernykh Elena A Volodko aleksey B Okulov Oleg B Loran Marina V nemtsova Russian Medical Academy ef Postgraduate Education Moscow 123995Russia n.n.Blokhin Russian Cancer Research Center Moscow 115478Russia Research Centre of Medical Genetics Moscow 115478Russia M.Sechenov First Moscow State Medical University Moscow 119991Russia n.I.Pirogov Russian national Research Medical University Moscow 117997Russia.

Testicular microlithiasis （TM） is one of the symptoms of testicular dysgenesis syndrome （TDS）. TM is particularly interesting as an informative marker of testicular germ cell tumors （TGCTs）. KIT ligand gene （KITLG）, BCL2 antagonist/killer 1 （BAK1）, and sprouty RTK signaling antagonist 4 （SPRY4） genes are associated with a high risk of TGCTs, whereas bone morphogenetic protein 7 gene （BMP7）, transforming growth factor beta receptor 3 gene （TGFBR3）, and homeobox D cluster genes （HOXD） are related to TDS. Using polymerase chain reaction-restriction fragment length polymorphism （PCR-RFLP） analysis, we investigated allele and genotype frequencies for KITLG （rs995030, rs1508595）, SPRY4 （rs4624820, rs6897876）, BAK1 （rs210138）, BMP7 （rs388286）, TGFBR3 （rs12082710）, and HOXD （rs17198432） in 142 TGCT patients, 137 TM patients, and 153 fertile men （control group）. We found significant differences in the KITLG GG_rs995030 genotype in TM （P= 0.01） and TGCT patients （P = 0.0005） compared with the control. We also revealed strong associations between KITLGrs1508595 and TM （G allele, P = 0.003; GG genotype, P= 0.01） and between KITLG_rs1508595 and TGCTs （G allele, P-- 0.0001; GG genotype, P = 0.0007）. Moreover, there was a significant difference in BMP7_rs388286 between the TGCT group and the control （T allele, P = 0.00004; TT genotype, P = 0.00006） and between the TM group and the control （T allele, P= 0.04）. HOXDalso demonstrated a strong association with TGCTs （rs17198432 A allele, P = 0.0001; AA genotype, P = 0.001）. Furthermore, significant differences were found between the TGCT group and the control in the BAK1_rs210138 G allele （P= 0.03） and the GG genotype （P= 0.01）. KITLG and BMP7genes, associated with the development of TGCTs, may also be related to TM. In summary, the KITLG GG_rs995030, GG_rs1508595, BMP7 TT_rs388286, HOXD AA_rs17198432, and BAK1 GG_rs210138 genotypes were associated with a high risk of TGCT development.

关键词： associations genotype high risk testicular dysgenesis syndrome testicular microlithiasis

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Time for a new Paradigm in Oncology? Viewpoint of the Radiobiologist

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Open Journal of Biophysics 2024年第1期14卷 11-55页

作者： aleksey n. Shoutko Department of Transplantation and Cells Technologies Russian Research Center of Radiology and Surgical Technologies Named after A. M. Granov Saint-Petersburg Russia

The current immunooncology artificially ignores the connection with lymphopoiesis, though is only its derivative. Hematopoietic stem cells (HSC) provide physiological regeneration of biomass of the host, fetus, and malignant tumors, as well, as the cells’ reparation after sub-lethally injuring in any tissues and their renewal. HSC, especially of lymphoid lineage, are the most vulnerable of those, which are responsible for viability of organism. natural and artificial deficits of HSC determine aging, multi-organs syndromes and death of the host, because their current proliferative resource (CPR) is individually limited at birth, and is spending irreversibly during wounds’ healing, pregnancy, tumor growth, and on. CPR, being an integral value of the number of stem cells along the length of their telomeres, is a “shagreen skin”, for which the tumor competes with normal tissues as a quasi-embryonic favorite and winner, especially in the final period of a shortening the life. The primary approach to cancer treatment must prioritize the preservation of CPR remnants, rather than their destruction, in order to temporarily halt the malignant process. The re-targeting of HSC from tumors in favor of normal tissues is the immediate objective of competitive therapy, which allows for preserving the rest of the CPR host’s resources, especially in patients with advanced cancer. However, the contradictory and insignificant practically, the dogma of antitumor cellular immunity continues to dominate and hinder progress in oncology.

关键词： Lymphopoiesis Proliferating Resource Morphogenesis Cancer-Fetus Reparation-Regeneration Competitive Therapy

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Cancer Uses the Common Morphogenesis Source of the Host

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Open Journal of Biophysics 2020年第4期10卷 175-190页

作者： aleksey n. Shoutko Laboratory for Improvement of the Treatment Methods Granov’s Russian Research Center for Radiology and Surgical Technologies St. Petersburg Russia

Trophic properties of hematopoietic stem cells can influence the malignant growth alternatively to immune control. The annual growth of the body mass by age in adult populations of welfare countries used as the most common criterion of metabolic and proliferative tissue activity, and these data compared with death’ rate for malignant and somatic diseases in different age-groups of the same countries. The rate of physiologic involution of different cell populations in the lymphoid lineage by age also involved in correlations between the above parameters. A decrease in death rate for cancer and increase it’s for non-malignant diseases found in 60+ populations, which have the lowest physiological temp of renewal of lymphocytes number and mass of the body. The lack of both the thymus gland volume and proliferative activity of naive lymphocytes reduces physiological body mass renewal as well as the cancer death rate but enhances somatic death rate, opposing to anticancer immunity at large. A protumor character of the lymphopoietic system’s relation with malignancy seems more realistic than defending one.

关键词： Rate of Death Body Weight Cancer non-Cancer Diseases Age Limphocytopoiesis Moprphogenesis Survival Populations

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