Шитяков Сергей Васильевич

Статья

Afolabi S., Akiode O., Oyebamiji A., Semire B., Idowu M., Skorb E.V., Shityakov S. Computational Design and Optimization of Anthracene-Based Dyes for High-Efficiency Dye-Sensitized Solar Cells. Journal of Computational Biophysics and Chemistry. 2026. Vol. 25. No. 7. pp. 1103-1122.. doi: 10.1142/S2737416525500814

Статья

Fareed M.M., Afolabi S., Forster C., Shityakov S. In silico Pharmaco-Genomic Analysis and Structural Simulations Unveil Potential of Bumetanide in Mitigating NLGN3 R451C Mutation Effects in Autism Spectrum Disorder. Journal of Computational Biophysics and Chemistry. 2026. Vol. 25. No. 7. pp. 1043-1067.. doi: 10.1142/S2737416525500838

Статья

Forster C., Shityakov S., Stavrakis S., Scheper V., Lenarz T. Interplay between noise-induced sensorineural hearing loss and hypertension: pathophysiological mechanisms and therapeutic prospects. Frontiers in Cellular Neuroscience. 2025. Vol. 19. pp. 1523149.. doi: 10.3389/fncel.2025.1523149

Статья

Tamer T.M., Hassan M., Eltantawy M.M., Brussevich A., Nebalueva A., Volkova O., Novikov A., Moskalenko I., Shityakov S., Abu-Serie M.M., Ulasevich S., Skorb E.V. Synthesis and characterization of functionalized chitosan coupled with phenolic aldehyde to thwart antibiotics-resistant bacteria with antioxidant and anti-inflammatory properties: In vitro evaluations and computational investigations. International Journal of Biological Macromolecules. 2025. Vol. 322. No. Part 4. pp. 146697.. doi: 10.1016/j.ijbiomac.2025.146697

Статья

Afolabi S., Oyebamiji A., Akinola O., Adekunle D., Erazua E., Olaseinde A., Olanrewaju A., Ebenezer O., Kravtsov V., Skorb E., Shityakov S. Discovery of Polyphenolic Compounds from Mangifera indica as Potent Therapeutics for Strongyloides stercoralis Infection via Computer-aided Drug Design. Current Computer-Aided Drug Design. 2025. pp. in press.. doi: 10.2174/0115734099353596250313020805

Статья

Shityakov S., Skorb E.V., Nosonovsky M. TAS2R Taste Receptor Clustering Suggests that Bitter Wine Taste Perception Forms a 2D Dataspace. Journal of Computational Biophysics and Chemistry. 2025. Vol. 24. No. 6. pp. 795-805.. doi: 10.1142/S2737416524500844

Статья

Isakova A.M., Kutyrev M.A., Kudasheva A.S., Rogacheva E.V., Kraeva L.A., Shityakov S., Zhukov M.V., Ulasevich S.A., Skorb E.V. Fabrication of biocidal materials based on the molecular interactions of tetracycline and quercetin with hydroxyapatite via In Silico- and In vitro approaches. Heliyon. 2025. Vol. 11. No. 1. pp. e41064.. doi: 10.1016/j.heliyon.2024.e41064

Статья

Afolabi S., Skorb E.V., Shityakov S.V. Machine Learning for Custom-Designed Light Emitters in Biomedicine. Engineering Materials. 2025. Vol. Part F353. pp. 259-283.. doi: 10.1007/978-3-031-88731-4_11

Учебник, учебное пособие

Autodock molecular docking in PyMOL for rational drug design: a tutorial

Статья

Puskas I., Nebalueva A., Botnar A., Muravev A., Shityakov S. Enhancing Quality Standards: A Critical Evaluation of Genuine Cyclodextrin-Containing Products in the Post-Soviet Market. Current Science, Engineering and Technology. 2025. Vol. 5. pp. in press.. doi: 10.2174/0122102981349099250107111303

Статья

Shityakov S., Nosonovsky M., Kravtsov V., Skorb E.V. Computational Modeling of Chromoanagenesis- or Chromothripsis-Induced SNPs in Antiapoptotic Genes: Their Impact on Protein Structure and Function. Methods in Molecular Biology. 2025. Vol. 2968. pp. 579–590.. doi: 10.1007/978-1-0716-4750-9_35

Статья

Dutta K., Forster C., Orlova O.Y., Dandekar T., Skorb E.V., Shityakov S. Natural polyphenols for sustainable active, smart, and intelligent food packaging: a structured narrative review. Frontiers in Food Science and Technology. 2025. Vol. 5. pp. 1604816.. doi: 10.3389/frfst.2025.1604816

Статья

Shahiya C., Afolabi S., Skorb E., Shityakov S. Enhancing Drug Solubility and Bioavailability through Cyclodextrin Inclusion Complexes: An Integrative Molecular Meta-Modeling Approach. Journal of Computational Biophysics and Chemistry. 2025. pp. in press.. doi: 10.1142/S273741652650002X

Учебник, учебное пособие

Курс лекций по хемоинформатике

Статья

Shityakov S., Kravtsov V., Skorb E.V., Nosonovsky M. Ergodicity Breaking and Self-Destruction of Cancer Cells by Induced Genome Chaos. Entropy. 2024. Vol. 26. No. 1. pp. 37.. doi: 10.3390/e26010037

Статья

Siddiqui S., Adli D., Nugraha W., Yudhistira B., Lavrentev F.V., Shityakov S., Feng X., Nagdalian A., Ibrahim S. Social, Ethical, Environmental, Economic and Technological aspects of Rabbit Meat Production - A Critical Review. Heliyon. 2024. Vol. 10. No. 8. pp. e29635.. doi: 10.1016/j.heliyon.2024.e29635

Статья

Ashikhmina M.S., Zenkin A.M., Pantiukhin I.S., Litvak I.G., Nesterov P., Datta K., Shityakov S., Nosonovsky M., Korablev-Dyson M.A., Orlova O.Y., Ulasevich S.A., Skorb E.V. Uncovering the taste features: applying machine learning and molecular docking approaches to predict umami taste intensity of peptides. Food Bioscience. 2024. Vol. 62. pp. 105358.. doi: 10.1016/j.fbio.2024.105358

Статья

Isakova A.M., Skorb E.V., Shityakov S. NeuroClick: Advanced Software for Designing Blood-Brain Barrier-Permeable Drugs Using Click Reaction Simulations. Current Protocols. 2024. Vol. 4. No. 11. pp. e70050.. doi: 10.1002/cpz1.70050

Статья

Isakova A.M., Kovalenko A.A., Skorb E.V., Shityakov S. NeuroClick: software for mimicking click reaction to generate drug-like molecules permeating the blood-brain barrier. Future Medicinal Chemistry. 2024. Vol. 16. No. 5. pp. 389-398.. doi: 10.4155/fmc-2023-0017

Тезисы

Accessible and reliable machine learning models for the blood-brain barrier permeability assessment

Статья

Qasmi M., Fareed M., Ali H., Khan Z., Shityakov S. Integrative multi-target analysis of Urtica dioica for gout arthritis treatment: a network pharmacology and clustering approach. In Silico Pharmacology. 2024. Vol. 12. pp. 88.. doi: 10.1007/s40203-024-00254-9

Статья

Khalid H., Shityakov S., Forster C., Song Y. Exploring the Anticancer Properties of Azadirachta indica: In Silico and In Vitro Study of Its Phytochemicals against Hepatocellular Carcinoma. Journal of Molecular Structure. 2024. Vol. 1317. pp. 138962.. doi: 10.1016/j.molstruc.2024.138962

Статья

Shityakov S., Forster C., Skorb E. Comparative in silico analysis of CNS-active molecules targeting the blood–brain barrier choline transporter for Alzheimer’s disease therapy. In Silico Pharmacology. 2024. Vol. 12. pp. 71.. doi: 10.1007/s40203-024-00245-w

Статья

Dutta K., Kravtsov V., Oleynikova K., Ruzov A., Skorb E.V., Shityakov S. Analyzing the Effects of Single Nucleotide Polymorphisms on hnRNPA2/B1 Protein Stability and Function: Insights for Anticancer Therapeutic Design. ACS Omega. 2024. Vol. 9. No. 5. pp. 5485–5495.. doi: 10.1021/acsomega.3c07195

Статья

Eirich P., Nesterov P., Shityakov S., Skorb E.V., Sander B., Broscheit J., Dandekar T., Jones N.G., Engstler M. The release of host-derived antibodies bound to the variant surface glycoprotein (VSG) of Trypanosoma brucei cannot be explained by pH-dependent conformational changes of the VSG dimer. Open Research Europe. 2024. Vol. 4. pp. 87.. doi: 10.12688/openreseurope.16783.1

Учебник, учебное пособие

NeuroClick: Advanced Software for Designing Blood-Brain Barrier-Permeable Drugs Using Click Reaction Simulation

Статья

Saleem M., Mazhar Fareed M., Salman Akbar Saani M., Shityakov S. Network pharmacology and multitarget analysis of Nigella sativa in the management of diabetes and obesity: a computational study. Journal of Biomolecular Structure and Dynamics. 2024. Vol. 42. No. 9. pp. 4800-4816.. doi: 10.1080/07391102.2023.2222837

Статья

Tao R., Liu Y., Chen S., Shityakov S. Meta-Analysis of the Effects of Overexpressed bZIP Transcription Factors in Plants under Drought Stress. Plants. 2024. Vol. 13. No. 3. pp. 337.. doi: 10.3390/plants13030337

Статья

Farahani M., Robati R.M., Rezaei-Tavirani M., Fateminasab F., Shityakov S., Roodsari M.R., Razzaghi Z., Azodi M.Z., Saghari S. Integrating protein interaction and pathway crosstalk network reveals a promising therapeutic approach for psoriasis through apoptosis induction. Scientific Reports. 2024. Vol. 14. No. 1. pp. 22103.. doi: 10.1038/s41598-024-73746-5

Статья

Leilabadi-Asl A., Divsalar A., Zare Karizak A., Fateminasab F., Shityakov S., Eslami Moghadam M., Saboury A.A. Unraveling the binding interactions between two Pt(II) complexes of aliphatic glycine derivatives with human serum albumin: A comprehensive computational and multi-spectral investigation. International Journal of Biological Macromolecules. 2024. Vol. 266. No. 2. pp. 131298.. doi: 10.1016/j.ijbiomac.2024.131298

Статья

Forster C.Y., Kunzel S.R., Shityakov S., Stavrakis S. Synergistic Effects of Weight Loss and Catheter Ablation: Can microRNAs Serve as Predictive Biomarkers for the Prevention of Atrial Fibrillation Recurrence?. International Journal of Molecular Sciences. 2024. Vol. 25. No. 9. pp. 4689.. doi: 10.3390/ijms25094689

Статья

Fareed M.M., Khalid H., Khalid S., Shityakov S. Deciphering Molecular Mechanisms of Carbon Tetrachloride- Induced Hepatotoxicity: A Brief Systematic Review. Current Molecular Medicine. 2024. Vol. 24. No. 9. pp. 112-1134.. doi: 10.2174/0115665240257603230919103539

Статья

Khalid H., Fareed M., Dandekar T., Shityakov S. Calcineurin and mTOR inhibitors in kidney transplantation: integrative metamodeling on transplant survival and kidney function. International Urology and Nephrology. 2024. Vol. 56. No. 4. pp. 1403-1414.. doi: 10.1007/s11255-023-03754-3

Статья

Ajayi I.I., Fatoki T.H., Alonge A.S., Balogun T.C., Nwagwe O.R., Moge G.M., Shityakov S. In Silico ADME, Molecular Targets, Docking and Molecular Dynamics Simulation of Key Phytoconstituents of Lobelia inflata. Journal of Computational Biophysics and Chemistry. 2024. Vol. 23. No. 10. pp. 1359-1373.. doi: 10.1142/S2737416524500480

Статья

Siddiqui S.A., Karim I., Shahiya C., Shityakov S., Nugraha W., Kasza G. A critical review of consumer responsibility in promoting sustainable cocoa production. Current Research in Food Science. 2024. Vol. 9. pp. 100818.. doi: 10.1016/j.crfs.2024.100818

Статья

Ashikhmina M.S., Ostrokhishko A.A., Dyagil D.A., Nesterov P., Barkov A.V., Vinokurov V.A., Dutta K., Orlova O.Y., Iakovchenko N.V., Shityakov S., Ulasevich S.A., Skorb E.V. Impact of drying methods on ergosterol content and cholesterol-lowering activity of Ganoderma lucidum. Food Bioscience. 2024. Vol. 60. pp. 104350.. doi: 10.1016/j.fbio.2024.104350

Статья

Nagai M., Shityakov S., Smetak M., Hunkler H.J., Bar C., Schlegel N., Thum T., Forster C. Blood Biomarkers in Takotsubo Syndrome Point to an Emerging Role for Inflammaging in Endothelial Pathophysiology. Biomolecules. 2023. Vol. 13. No. 6. pp. 995.. doi: 10.3390/biom13060995

Статья

Iwaloye O., Ottu P.O., Olawale F., Babalola O.O., Elekofehinti O.O., Kikiowo B., Adegboyega A.E., Ogbonna H.N., Adeboboye C.F., Folorunso I., Fakayode A.E., Akinjiyan M.O., Onikanni S.A., Shityakov S. Computer-aided drug design in anti-cancer drug discovery: What have we learnt and what is the way forward?. Informatics in Medicine Unlocked. 2023. Vol. 41. pp. 101332.. doi: 10.1016/j.imu.2023.101332

Статья

Tamaian R., Porozov Y., Shityakov S. Exhaustive in silico design and screening of novel antipsychotic compounds with improved pharmacodynamics and blood-brain barrier permeation properties. Journal of Biomolecular Structure and Dynamics. 2023. Vol. 41. No. 24. pp. 14849-14870.. doi: 10.1080/07391102.2023.2184179

Статья

Tamer T., Zhou H., Hassan M., Abu-Serie M.M., Shityakov S., Elbayomi S.M., Mohy-Eldin M., Zhang Y., Cheang T. Synthesis and physicochemical properties of an aromatic chitosan derivative: In vitro antibacterial, antioxidant, and anticancer evaluations, and in silico studies. International Journal of Biological Macromolecules. 2023. Vol. 240. pp. 124339.. doi: 10.1016/j.ijbiomac.2023.124339

Статья

Dutta K., Shityakov S., Maruyama F. DSF inactivator RpfB homologous FadD upregulated in Bradyrhizobium japonicum under iron limiting conditions. Scientific Reports. 2023. Vol. 13. No. 1. pp. 8701.. doi: 10.1038/s41598-023-35487-9

Статья

Wilhelms B., Broscheit J., Shityakov S. Chemical Analysis and Molecular Modelling of Cyclodextrin-Formulated Propofol and Its Sodium Salt to Improve Drug Solubility, Stability and Pharmacokinetics (Cytogenotoxicity). Pharmaceuticals. 2023. Vol. 16. No. 5. pp. 667.. doi: 10.3390/ph16050667

Статья

Волкова О.О., Шитяков С.В., Кравцов В.Ю. Гетерогенный ядерный рибонуклеопротеин A2B1 (hnRNPA2B1) как патогенетически значимая лекарственная мишень для онкотерапии (молекулярный докинг иринотекана и доксициклина). Патогенез. 2023. Т. 21. № 4. С. 48–52.. doi: 10.25557/2310-0435.2023.04.48-52

Статья

Siddiqui S.A., Alvi T., Biswas A., Shityakov S., Gusinskaia T., Lavrentev F., Dutta K., Khan M., Stephen J., Radhakrishnan M. Food gels: principles, interaction mechanisms and its microstructure. Critical Reviews in Food Science and Nutrition. 2023. Vol. 63. No. 33. pp. 12530-12551.. doi: 10.1080/10408398.2022.2103087

Статья

Olofinsan K., Olawale F., Karigidi K., Shityakov S., Iwaloye O. Probing the bioactive compounds of Kigelia africana as novel inhibitors of TNF-alpha converting enzyme using HPLC/GCMS analysis, FTIR and molecular modelling. Journal of Biomolecular Structure and Dynamics. 2023. Vol. 41. No. 22. pp. 12838-12862.. doi: 10.1080/07391102.2023.2168758

Статья

Shityakov S., Skorb E., Nosonovsky M. Folding–unfolding asymmetry and a RetroFold computational algorithm. Royal Society Open Science. 2023. Vol. 10. No. 5. pp. 221594.. doi: 10.1098/rsos.221594

Статья

Olawale F., Iwaloye O., Folorunso I., Shityakov S. In silico High-Throughput Screening of ZINC Database of Natural Compounds to Identify Novel Histone Deacetylase Inhibitors. Journal of Computational Biophysics and Chemistry. 2023. Vol. 22. No. 1. pp. 11-30.. doi: 10.1142/S2737416522500466

Статья

Muravev A.A., Voloshina A.D., Sapunova A.S., Gabdrakhmanova F.B., Lenina O.A., Petrov K.A., Shityakov S., Skorb E.V., Solovieva S.E., Antipin I.S. Calix[4]arene–pyrazole conjugates as potential cancer therapeutics. Bioorganic Chemistry. 2023. Vol. 139. pp. 106742.. doi: 10.1016/j.bioorg.2023.106742

Статья

Aliev T., Belyaev V.E., Pomytkina A.V., Nesterov P., Shityakov S., Sadovnichii R., Novikov A.S., Orlova O.Y., Masalovich M.S., Skorb E.V. Electrochemical Sensor to Detect Antibiotics in Milk Based on Machine Learning Algorithms. ACS Applied Materials and Interfaces. 2023. Vol. 15. No. 44. pp. 52010-52020.. doi: 10.1021/acsami.3c12050

Статья

Shityakov S., Aglikov A.S., Skorb E.V., Nosonovsky M. Voronoi Entropy as a Ligand Molecular Descriptor of Protein–Ligand Interactions. ACS Omega. 2023. Vol. 8. No. 48. pp. 46190-46196.. doi: 10.1021/acsomega.3c07328

Статья

Kovalenko A.A., Porozov Y.B., Skorb E.V., Shityakov S. Using novel click chemistry algorithm to design D3R inhibitors as blood-brain barrier permeants. Future Medicinal Chemistry. 2023. Vol. 15. No. 11. pp. 923-935.. doi: 10.4155/fmc-2022-0310

Статья

Fareed M.M., Ullah S., Qasmi M., Shityakov S. The Role of Vitamins in DNA Methylation as Dietary Supplements or Neutraceuticals: A Systematic Review. Current Molecular Medicine. 2023. Vol. 23. No. 10. pp. 1012-1027.. doi: 10.2174/1566524023666221004140858

Статья

El Azzouzi M., Azzaoui K., Warad I., Hammouti B., Shityakov S., Sabbahi R., Saoiabi S., Youssoufi M.H., Akartasse N., Jodeh S., Lamhamdi A., Zarrouk A. Moroccan, Mauritania, and senegalese gum Arabic variants as green corrosion inhibitors for mild steel in HCl: Weight loss, electrochemical, AFM and XPS studies. Journal of Molecular Liquids. 2022. Vol. 347. pp. 118354.. doi: 10.1016/j.molliq.2021.118354

Статья

Shafran Y., Hussein A.A., Beliaev N., Shevyrin V., Shityakov S., Beryozkina T., Bakulev V. Selective Synthesis of Azoloyl NH-1,2,3-Triazoles and Azolyl Diazoketones: Experimental and Computational Insights. ACS Omega. 2022. Vol. 7. No. 6. pp. 5008-5031.. doi: 10.1021/acsomega.1c05898

Статья

Zare Karizak A., Divsalar A., Leilabadi Asl A., Fateminasab F., Shityakov S., Saboury A.A. Molecular insights into the interaction of 5-fluorouracil and Fe3O4 nanoparticles with beta-casein: An experimental and theoretical study. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2022. Vol. 267. No. Part. 2. pp. 120538.. doi: 10.1016/j.saa.2021.120538

Статья

Karnati S., Guntas G., Rajendran R., Shityakov S., Horing M., Liebisch G., Kosanovic D., Ergun S., Nagai M., Forster C. Quantitative Lipidomic Analysis of Takotsubo Syndrome Patients' Serum. Frontiers in Cardiovascular Medicine. 2022. Vol. 9. pp. 797154.. doi: 10.3389/fcvm.2022.797154

Статья

Shityakov S., Chang J.P., Sun C.F., Guu D.T., Dandekar T., Su K.P. Supervised machine learning models and protein-protein interaction network analysis of gene expression profiles induced by omega-3 polyunsaturated fatty acids. Current Chinese Science. 2022. Vol. 2. No. 2. pp. 118-128.. doi: 10.2174/2210298102666220112114505

Статья

Masalovich M., Aliev T., Beliaev V.E., Pomytkina A.V., Nesterov P., Shityakov S., Sadovnichii R., Novikov A., Orlova O., Skorb E. The development of an electrochemical sensor for antibiotics in milk based on machine learning algorithms. arXiv.org [база препринтов]. 2022. Vol. arXiv:2212.04422. No. 0. pp. 1-38.. doi: https://doi.org/10.48550/arXiv.2212.04422

Статья

Fareed M., Ullah S., Aziz S., Johnsen T., Shityakov S. In-silico analysis of non-synonymous single nucleotide polymorphisms in human Beta-defensin type 1 gene reveals their impact on protein-ligand binding sites. Computational Biology and Chemistry. 2022. Vol. 98. pp. 107669.. doi: 10.1016/j.compbiolchem.2022.107669

Статья

Shityakov S., Skorb E.V., Nosonovsky M. Topological bio-scaling analysis as a universal measure of protein folding. Royal Society Open Science. 2022. Vol. 9. No. 7. pp. 220160.. doi: 10.1098/rsos.220160

Статья

Dutta K., Shityakov S., Zhu W., Khalifa I. High-risk meat and fish cooking methods of polycyclic aromatic hydrocarbons formation and its avoidance strategies. Food Control. 2022. Vol. 142. pp. 109253.. doi: 10.1016/j.foodcont.2022.109253

Статья

Forster C., Shityakov S., Scheper V., Lenarz T. Linking Cerebrovascular Dysfunction to Age-Related Hearing Loss and Alzheimer's Disease-Are Systemic Approaches for Diagnosis and Therapy Required?. Biomolecules. 2022. Vol. 12. No. 11. pp. 1717.. doi: 10.3390/biom12111717

Статья

Esmaeilpour D., Broscheit J.A., Shityakov S. Cyclodextrin-Based Polymeric Materials Bound to Corona Protein for Theranostic Applications. International Journal of Molecular Sciences. 2022. Vol. 23. No. 21. pp. 13505.. doi: 10.3390/ijms232113505

Статья

Fareed M., Qasmi M., Aziz S., Volker E., Forster C., Shityakov S. The Role of Clusterin Transporter in the Pathogenesis of Alzheimer’s Disease at the Blood–Brain Barrier Interface: A Systematic Review. Biomolecules. 2022. Vol. 12. No. 10. pp. 1452.. doi: 10.3390/biom12101452

Статья

Fareed M., Dutta K., Dandekar T., Tarabonda H., Skorb E.V., Shityakov S. In silico investigation of nonsynonymous single nucleotide polymorphisms in BCL2 apoptosis regulator gene to design novel protein-based drugs against cancer. Journal of Cellular Biochemistry. 2022. Vol. 123. No. 12. pp. 2044-2056.. doi: 10.1002/jcb.30330

Статья

Bencurova E., Shityakov S., Schaack D., Kaltdorf M., Sarukhanyan E., Hilgarth A., Rath C., Montenegro S., Roth G., Lopez D., Dandekar T. Nanocellulose Composites as Smart Devices With Chassis, Light-Directed DNA Storage, Engineered Electronic Properties, and Chip Integration. Frontiers in Bioengineering and Biotechnology. 2022. Vol. 10. pp. 869111.. doi: 10.3389/fbioe.2022.869111

Статья

Fateminasab F., Bordbar A., Shityakov S., Asadi B., Zare Karizak A., Mohammadpoor-Baltork I., Saboury A.A. Modified beta-cyclodextrins: Rosmarinic acid inclusion complexes as functional food ingredients show improved operations (solubility, stability and antioxidant activity). Food Hydrocolloids. 2022. Vol. 131. pp. 107731.. doi: 10.1016/j.foodhyd.2022.107731

Статья

Dutta K., Elmezayen A., Al-Obaidi A., Zhu W., Morozova O., Shityakov S., Khalifa I. Seq12, Seq12m, and Seq13m, peptide analogues of the spike glycoprotein shows antiviral properties against SARS-CoV-2: An in silico study through molecular docking, molecular dynamics simulation, and MM-PB/GBSA calculations. Journal of Molecular Structure. 2021. Vol. 1246. pp. 131113.. doi: 10.1016/j.molstruc.2021.131113

Статья

Dutta K., Shityakov S., Khalifa I. New Trends in Bioremediation Technologies Toward Environment-Friendly Society: A Mini-Review. Frontiers in Bioengineering and Biotechnology. 2021. Vol. 9. pp. 666858.. doi: 10.3389/fbioe.2021.666858

Статья

Esmaeilpour D., Shityakov S., Tamaddon A., Bordbar A. Comparative chemical examination of inclusion complexes formed with Beta-cyclodextrin derivatives and basic amino acids. Carbohydrate Polymers. 2021. Vol. 262. pp. 117868.. doi: 10.1016/j.carbpol.2021.117868

Учебник, учебное пособие

Rational drug design and testing applied to blood-brain barrier permeation and P-glycoprotein interaction of lead and test compounds as well as cyclodextrin-formulated drugs

Статья

Shityakov S., Skorb E.V., Forster C., Dandekar T. Scaffold Searching of FDA and EMA-Approved Drugs Identifies Lead Candidates for Drug Repurposing in Alzheimer’s Disease. Frontiers in Chemistry. 2021. Vol. 9. pp. 736509.. doi: 10.3389/fchem.2021.736509

Статья

Shityakov S., Hayashi K., Stork S., Scheper V., Lenarz T., Forster C. The conspicuous link between ear, brain and heart–could neurotrophin-treatment of age-related hearing loss help prevent alzheimer’s disease and associated amyloid cardiomyopathy?. Biomolecules. 2021. Vol. 11. No. 6. pp. 900.. doi: 10.3390/biom11060900

Статья

Sarukhanyan E., Shityakov S., Dandekar T. Rational drug design of Axl tyrosine kinase type I inhibitors as promising candidates against cancer. Frontiers in Chemistry. 2020. Vol. 7. pp. 920.. doi: 10.3389/fchem.2019.00920

Статья

Mammadova-Bach E., Gil-Pulido J., Sarukhanyan E., Burkard P., Shityakov S., Schonhart C., Stegner D., Remer K., Nurden P., Nurden A.T., Dandekar T., Nehez L., Dank M., Braun A., Mezzano D., Abrams S.I., Nieswandt B. Platelet glycoprotein VI promotes metastasis through interaction with cancer cell–derived galectin-3. Blood. 2020. Vol. 135. No. 14. pp. 1146-1160.. doi: 10.1182/blood.2019002649

Статья

Sun C.F., Chiu W.C., Chen P.C., Chang H.C., Guu T.W., Shityakov S., Miller A.H., Felger J.C., Chang J.P., Su K.P. Depression-free after Interferon-alpha exposure indicates less incidence of depressive disorder: A longitudinal study in Taiwan. Brain, Behavior, and Immunity. 2020. Vol. 88. pp. 125-131.. doi: 10.1016/j.bbi.2020.05.044

Статья

Esmaeilpour D., Hussein A.A., Almalki F.A., Shityakov S., Bordbar A. Probing inclusion complexes of 2-hydroxypropyl-beta-cyclodextrin with mono-amino mono-carboxylic acids: physicochemical specification, characterization and molecular modeling. Heliyon. 2020. Vol. 6. No. 4. pp. e03360.. doi: 10.1016/j.heliyon.2020.e03360

Автореферат

Rational drug design and testing applied to blood-brain barrier permeation and P-glycoprotein interaction of lead and test compounds as well as cyclodextrin-formulated drugs

Статья

Hussein A.A., Al-Hadedi A.M., Mahrath A.J., Moustafa G.A., Almalki F.A., Shityakov S., Algazally M.E. Mechanistic investigations on Pinnick oxidation: a density functional theory study. Royal Society Open Science. 2020. Vol. 7. No. 2. pp. 191568.. doi: 10.1098/rsos.191568

Статья

Shityakov S., Bencurova E., Forster C., Dandekar T. Modeling of shotgun sequencing of DNA plasmids using experimental and theoretical approaches. BMC Bioinformatics. 2020. Vol. 21. No. 1. pp. 132.. doi: 10.1186/s12859-020-3461-6

Учебник, учебное пособие

Molecular modeling and simulation of retroviral proteins and nanobiocomposites

Статья

Shityakov S., Bigdelian E., Hussein A.A., Hussain M.B., Tripathi Y.C., Khan M.U., Shariati M.A. Phytochemical and pharmacological attributes of piperine: A bioactive ingredient of black pepper. European Journal of Medicinal Chemistry. 2019. Vol. 176. pp. 149-161.. doi: 10.1016/j.ejmech.2019.04.002

Статья

Hussein A.A., Almalki F.A., Alqahtani A.M., Shityakov S. Computational assessments of diastereoselective [4+2] cycloaddition and 1,3-borotopic shift of a dearomatized tertiary boronic ester intermediate: reactivities explained through transition-state distortion energies. RSC Advances. 2019. Vol. 9. No. 40. pp. 23148-23155.. doi: 10.1039/C9RA03820E

Статья

Shityakov S., Roewer N., Foerster C.Y., Tran H.T., Cai W., Broscheit J.A. Investigation of Crystalline and Amorphous Forms of Aluminum and Its Alloys: Computational Modeling and Experiment. Nano. 2018. Vol. 13. No. 3. pp. 1850026.. doi: 10.1142/S1793292018500261

Автореферат

Molecular modeling and simulation of retroviral proteins and nanobiocomposites