Научные руководители
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Шитяков Сергей ВасильевичPhD, науки shityakoff@itmo.ru Структурное подразделение: научно-образовательный центр инфохимии Должность: профессор (квалификационная категория "ординарный профессор") Профиль: 1.4.5. - Хемоинформатика 1.4.4. - Физическая химия 1.5.4. - Биохимия 03.01.04 - Биохимия Область интересов: Использование циклодекстринов в формулировании лекарственных веществ. Rational drug design and discovery, cyclodextrin research. Изучение физико-химических аспектов связывания комплексных сложных пространственных структур с применением методов молекулярного докинга Рабочий язык: Английский, Русский |
Публикации руководителя
| Выходные данные | Год | Индексирование в БД |
| 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 | 2023 | Scopus, Web of Science |
| 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 | 2023 | Scopus, Web of Science |
| 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 | 2023 | Scopus, Web of Science |
| 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 | 2023 | Scopus |
| 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 | 2023 | Scopus, Web of Science |
| 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 | 2023 | Scopus, Web of Science |
| 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 | 2023 | Scopus, Web of Science |
| 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 | 2023 | Scopus, Web of Science |
| 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 | 2023 | Scopus, Web of Science |
| 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 | 2023 | Scopus, Web of Science |
| 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 | 2023 | Scopus, Web of Science |
| 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 | 2023 | Scopus, Web of Science |
| 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 | 2022 | Scopus, Web of Science |
| 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 | 2022 | Scopus, Web of Science |
| 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 | 2022 | Scopus, Web of Science |
| 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 | 2022 | Scopus, Web of Science |
| 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 | 2022 | Scopus, Web of Science |
| 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 | 2022 | Scopus, Web of Science |
| 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 | 2022 | Scopus, Web of Science |
| 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 | 2022 | Scopus, Web of Science |
| 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 | 2022 | Scopus, Web of Science |
| 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 | 2022 | Scopus, Web of Science |
| 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 | 2022 | Scopus, Web of Science |
| 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 | 2022 | Scopus, Web of Science |
| 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 | 2022 | Scopus, Web of Science |
| 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 | 2021 | Scopus, Web of Science |
| 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 | 2021 | Scopus, Web of Science |
| 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 | 2021 | Scopus, Web of Science |
| 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 | 2021 | Scopus, Web of Science |
| 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 | 2021 | Scopus, Web of Science |
| 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 | 2020 | Scopus, Web of Science |
| 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 | 2020 | Scopus, Web of Science |
| 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 | 2020 | Scopus, Web of Science |
| 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 | 2020 | Scopus, Web of Science |
| 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 | 2020 | Scopus, Web of Science |
| 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 | 2020 | Scopus, Web of Science |
| 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 | 2019 | Scopus, Web of Science |
| 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 | 2019 | Scopus, Web of Science |
| 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 | 2018 | Scopus, Web of Science |