Гришина Мария Александровна

Главный научный сотрудник — НИЛ компьютерного моделирования лекарственных средств имени Потемкина В.А.

Старший научный сотрудник лаборатории экологических проблем постиндустриальной агломерации

Доктор химических наук

E-mail:

grishinama[at]susu[dot]ru

Индекс Хирша:

РИНЦ 0

Scopus 0

Статьи и монографии за последние три года:

Exploring the potential of Withania somnifera-mediated Ag/Mn3O4 nanocomposites as electrode material for high-performance supercapattery device / K.. Chinnaiah //Journal of the Taiwan Institute of Chemical Engineers.–2024.–Vol. 157

Insights into the mechanisms of diabetic wounds: pathophysiology, molecular targets, and treatment strategies through conventional and alternative therapies / J.. Yadav //Inflammopharmacology.–2024.–Vol. 32 No. 1.– P.149-228

Quantification, phytochemical evaluation, and identification of pomegranate yellow peel constituents using LC-MS/MS, the effect of the solvent extract on the antioxidant, in vitro anti-inflammatory, and antibacterial activities / A.. Boukezzoula //Industrial Crops and Products.–2024.–Vol. 219

Unraveling the multifaceted role of nanoemulsions as drug delivery system for the management of cancer / A.. Kumar //Journal of Drug Delivery Science and Technology.–2024.–Vol. 100

A review on medicinally important heterocyclic compounds and importance of biophysical approach of underlying the insight mechanism in biological environment / S.. Karthikeyan //Journal of Biomolecular Structure and Dynamics.–2023

AlteQ: a new complementarity principle-centered method for the evaluation of docking poses / Kandagalla, S. //Journal of Biomolecular Structure and Dynamics.–2023

Bioengineered Ag/NiO nanocomposites as advanced battery-supercapacitor electrodes for highly efficient symmetric hybrid devices / C.. Karuppiah //Ionics.–2023

Challenges and Opportunities in the Crusade of BRAF Inhibitors: From 2002 to 2022 / A.. Singh //ACS Omega.–2023.–Vol. 8 No. 31.– P.27819-27844

Computational and Experimental studies on SnO2 thin films at various temperatures / Krishnamoorthy, G. //Computer Optics.–2023.–Vol. 47 No. 1.– P.53-61

Computational and experimental therapeutic efficacy analysis of andrographolide phospholipid complex self-assembled nanoparticles against Neuro2a cells / A.. Mourya //Biochimica et Biophysica Acta - General Subjects.–2023.–Vol. 1867 No. 2

Density Functional Theory, Molecular Dynamics, and AlteQ Studies of Baimantuoluoamide A and Baimantuoluoamide B to Identify Potential Inhibitors of Mpro Proteins: a Novel Target for the Treatment of SARS COVID-19 / Krishnamoorthy, G. //JETP Letters.–2023.–Vol. 117 No. 10.– P.781-790

Design, one-pot synthesis, computational and biological evaluation of diaryl benzimidazole derivatives as MEK inhibitors / T.. Ram //Journal of Biomolecular Structure and Dynamics.–2023

Design, synthesis, and in silico study of hybrid oxoazetidine conjugated thiazoles as anti-EGFR with cytotoxicity activity / Pathak, P. //Journal of Biochemical and Molecular Toxicology.–2023.–Vol. 37 No. 4

Electrochemical performance of plant trace element incorporated silver nanoparticles synthesis from Datura metel L. / C.. Karuppiah //Indonesian Journal of Biotechnology.–2023.–Vol. 28 No. 2.– P.94-101

Experimental - Theoretical approach for determination of Metformin solubility in supercritical carbon dioxide: Thermodynamic modeling / K.. Venkatesan //Case Studies in Thermal Engineering.–2023.–Vol. 41

Experimental measurement and thermodynamic modeling of Chlorothiazide solubility in supercritical carbon dioxide / M.. Majrashi //Case Studies in Thermal Engineering.–2023.–Vol. 41

Exploring the potential and identifying Withania somnifera alkaloids as novel dihydrofolate reductase (DHFR) inhibitors by the AlteQ method / Krishnamoorthy, G. //Journal of Biomolecular Structure and Dynamics.–2023

Green Synthesis of Genistein-Fortified Zinc Ferrite Nanoparticles as a Potent Hepatic Cancer Inhibitor: Validation through Experimental and Computational Studies / C.. Otuechere //Chemistry and Biodiversity.–2023.–Vol. 20 No. 8

MEK inhibitors in cancer treatment: structural insights, regulation, recent advances and future perspectives / T.. Ram //RSC Medicinal Chemistry.–2023.–Vol. 14 No. 10.– P.1837-1857

Metal complexes in cancer treatment: Journey so far / A.. Singh //Chemistry and Biodiversity.–2023

Nitrogen Containing Heterocycles as Anticancer Agents: A Medicinal Chemistry Perspective / A.. Kumar //Pharmaceuticals.–2023.–Vol. 16 No. 2

Oxazoline/amide derivatives against M. tuberculosis: experimental, biological and computational investigations / P.. Bajpai //Journal of Biomolecular Structure and Dynamics.–2023

The Design of Compounds with Desirable Properties – the Anti-HIV Case Study / Novak, J. //Journal of Computational Chemistry.–2023.–Vol. 44 No. 10.– P.1016-1030

Virtual screening, structure based pharmacophore mapping, and molecular simulation studies of pyrido[2,3-d]pyrimidines as selective thymidylate synthase inhibitors / A.. Kumar //Journal of Biomolecular Structure and Dynamics.–2023

A systems biology investigation of curcumin potency against TGF-β-induced EMT signaling in lung cancer / kandagalla, S. //3 Biotech.–2022.–Vol. 12 No. 11

Ag nanoparticles synthesized by Datura metel L. Leaf extract and their charge density distribution, electrochemical and biological performance / K.. Chinnaiah //Chemical Physics Letters.–2022.–Vol. 807

Chitosan based architectures as biomedical carriers / P.. Sharma //Carbohydrate Research.–2022.–Vol. 522

Concept of Hybrid Drugs and Recent Advancements in Anticancer Hybrids / A.K. Singh //Pharmaceuticals.–2022.–Vol. 15 No. 9

Cucumis melo Var. agrestis Naudin as a potent antidiabetic: Investigation via experimental methods / J.. Yadav //Phytomedicine Plus.–2022.–Vol. 2 No. 4

Cucumis melo var. momordica as a potent antidiabetic, antioxidant and possible anticovid alternative: Investigation through experimental and computational methods / J.. Yadav //Chemistry and Biodiversity.–2022.–Vol. 19 No. 9

Debelalactone Prevents Hepatic Cancer via Diminishing the Inflammatory Response and Oxidative Stress on Male Wistar Rats / Pathak, P. //Molecules.–2022.–Vol. 27 No. 14

Electronic properties investigation of human dihydrofolate reductase complexes with ligands / Naumovich, V. //Journal of Biomolecular Structure and Dynamics.–2022

Experimental and Theoretical Studies of Green Synthesized Cu2O Nanoparticles Using Datura Metel L / K.. Chinnaiah //Journal of Fluorescence.–2022.–Vol. 32 No. 2.– P.559-568

Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking / Kandagalla, S. //Journal of Biomolecular Structure and Dynamics.–2022.–Vol. 40 No. 24.– P.13547-13563

Gaussian field-based 3D-QSAR and molecular simulation studies to design potent pyrimidine-sulfonamide hybrids as selective BRAFV600E inhibitors / A.K. Singh //RSC Advances.–2022.–Vol. 12 No. 46.– P.30181-30200

Guava Leaf Essential Oil as a Potent Antioxidant and Anticancer Agent: Validated through Experimental and Computational Study / A.K. Mandal //Antioxidants.–2022.–Vol. 11 No. 11

In silico validation of novel inhibitors of malarial aspartyl protease, plasmepsin V and antimalarial efficacy prediction / П.. Sharma //Journal of Biomolecular Structure and Dynamics.–2022.–Vol. 40 No. 18.– P.8352-8364

Naumovich, V.O Establishment of models for reliability evaluation of 3CLpro ligand-receptor complexes with different binding sites / V.O. Naumovich, M.A. Grishina, V.. Potemkin //Future Medicinal Chemistry.–2022.–Vol. 14 No. 7.– P.501-510

Palko, N. Preferred conformations of osmium cluster in terms of electron density / N.. Palko, M.. Grishina //Chemical Physics Letters.–2022.–Vol. 809

Phyto-fabrication of silver nanoparticles from Ziziphus mauritiana against hepatic carcinoma via modulation of Rho family-alpha serine/threonine protein kinase / S.. Sameem //Journal of Drug Delivery Science and Technology.–2022.–Vol. 70

Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble docking / Novak, J. //Journal of Biomolecular Structure and Dynamics.–2022.–Vol. 40 No. 19.– P.9347-9360

Repurposing Based Identification of Novel Inhibitors against MmpS5-MmpL5 Efflux Pump of Mycobacterium smegmatis: A Combined In Silico and In Vitro Study / Shahbaaz, M. //Biomedicines.–2022.–Vol. 10 No. 2

Role of G-protein coupled receptor (GPCRs)/(GPR-120) as an agonists in diabetic wound healing / J.. Yadav //Obesity Medicine.–2022.–Vol. 36

Solvent-free mechanochemical grinding facilitates clean synthesis of N-substituted amines / N.. Sharma //Organic and Biomolecular Chemistry.–2022.–Vol. 33 No. 20.– P.6673-6679

The study of EGFR-ligand complex electron property relationship with biological activity / Pathak, P. //Journal of Biomolecular Structure and Dynamics.–2022

Theoretical and experimental study on Chloroquine drug solubility in supercritical carbon dioxide via the thermodynamic, multi-layer perceptron neural network (MLPNN), and molecular modeling / N.. Saadati Ardestani //Arabian Journal of Chemistry.–2022.–Vol. 15 No. 12

Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches / Kandagalla, S. //PeerJ.–2022.–Vol. 10

Wound healing and antioxidant potential of Neolamarckia cadamba in streptozotocin-nicotinamide induced diabetic rats / J.. Yadav //Phytomedicine Plus.–2022.–Vol. 2 No. 2

A triterpene glochidon from Phyllanthus debilis: Isolation, computational studies, and antidiabetic activity evaluation / A.. Verma //Biocatalysis and Agricultural Biotechnology.–2021.–Vol. 36

Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database / Novak, J. //Future Medicinal Chemistry.–2021.–Vol. 13 No. 4.– P.363-378

Complementarity principle in terms of electron density for the study of EGFR complexes / Kandagalla, S. //Future Medicinal Chemistry.–2021.–Vol. 13 No. 10.– P.863-875

Computational methods directed towards drug repurposing for COVID-19: advantages and limitations / P.. Sharma //RSC Advances.–2021.–Vol. 11 No. 57.– P.36181-36198

Dehydroacetic acid-phenylhydrazone as a Potential Inhibitor for Wild-type HIV-1 Protease: Structural, DFT, Molecular Dynamics, 3D QSAR and ADMET Characteristics / C.. Ibeji //Iranian Journal of Chemistry and Chemical Engineering.–2021.–Vol. 40 No. 1.– P.215-230

Design, synthesis, antibacterial evaluation, and computational studies of hybrid oxothiazolidin–1,2,4-triazole scaffolds / Pathak, P. //Archiv der Pharmazie.–2021.–Vol. 354 No. 6

Green synthesis of silver nanoformulation of Scindapsus officinalis as potent anticancer and predicted anticovid alternative: Exploration via experimental and computational methods / M.. Pathak //Biocatalysis and Agricultural Biotechnology.–2021.–Vol. 35

Hybrid Quinazoline 1,3,5-Triazines as Epidermal Growth Factor Receptor (EGFR) Inhibitors with Anticancer Activity: Design, Synthesis, and Computational Study / Pathak, P. //ChemMedChem.–2021.–Vol. 16 No. 5.– P.822-838

Investigation of the newly characterized baimantuoluoamide a and baimantuoluoamide b alkaloids as potential cyclin-dependent kinase 4 (CDK4) inhibitors using molecular docking and molecular dynamics simulations / Gurushankar, K. //Journal of Molecular Structure.–2021.–Vol. 1230

Novak, J. The Influence of Hydrogen Atoms on the Performance of Radial Distribution Function-Based Descriptors in the Chemoinformatic Studies of HIV-1 Protease Complexes with Inhibitors / J.. Novak, M.. Grishina, V.. Potemkin //Current Drug Discovery Technologies.–2021.–Vol. 18 No. 3.– P.414-422

Palko, N. Electron density analysis of sars‐cov‐2 rna‐dependent rna polymerase complexes / N.. Palko, M.. Grishina, V.. Potemkin //Molecules.–2021.–Vol. 26 No. 13

Potemkin, V. The Complementarity Principle—One More Step towards Analytical Docking on the Example of Dihydrofolate Reductase Complexes / V.. Potemkin, M.. Grishina //Life.–2021.–Vol. 11 No. 9

Probing Adsorption of Dipeptides on Anatase in H2O and D2O: Thermodynamics and Molecular Geometry / Korina, E. //ChemPhysChem.–2021

Rimac, H. Use of the Complementarity Principle in Docking Procedures: A New Approach for Evaluating the Correctness of Binding Posesjo / H.. Rimac, M.. Grishina, V.. Potemkin //Journal of Chemical Information and Modeling.–2021.–Vol. 61 No. 4.– P.1801-1813

1,2,4-Triazole-conjugated 1,3,4-thiadiazole hybrid scaffolds: A potent ameliorant of carrageenan-induced inflammation by lessening proinflammatory mediators / Pathak, P. //Archiv der Pharmazie.–2020.–Vol. 353 No. 1

A Systems Biology Driven Approach to Map the EP300 Interactors Using Comprehensive Protein Interaction Network / Кандагалла Шивананда //.–2020

Attenuation of hepatic and breast cancer cells by Polygonatum verticillatum embedded silver nanoparticles / M.. Pathak //Biocatalysis and Agricultural Biotechnology.–2020.–Vol. 30

Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors / Kandagalla, S. //Journal of Molecular Graphics and Modelling.–2020.–Vol. 101

Experimental and Computational Studies of Microwave-Assisted, Facile Ring Opening of Epoxide with Less Reactive Aromatic Amines in Nitromethane / S.. Kumar //ACS Omega.–2020.–Vol. 5 No. 30.– P.18746-18757

Multistage antiplasmodial activity of hydroxyethylamine compounds,in vitroandin vivoevaluations / N.. Sharma //RSC Advances.–2020.–Vol. 10 No. 58.– P.35516-35530

Novak, J. Novel radial distribution function approach in the study of point mutations: the HIV-1 protease case study / J.. Novak, M.. Grishina, V.. Potemkin //Future Medicinal Chemistry.–2020.–Vol. 12 No. 11.– P.1025-1036

Palko, N. Theoretical study of the surface structure of anatase nanoparticles: Effect on dye adsorption and photovoltaic properties / N.. Palko, V.. Potemkin, M.. Grishina //New Journal of Chemistry.–2020.–Vol. 44 No. 40.– P.17267-17276

Performance of radial distribution function-based descriptors in the chemoinformatic studies of HIV-1 protease / Novak, J. //Future Medicinal Chemistry.–2020.–Vol. 12 No. 4.– P.299-309

Polyphenolic rich extract of Oroxylum indicum alleviate β-glucuronidase activity via down-regulate oxidative stress: Experimental and computational studies / Pathak, P. //Biocatalysis and Agricultural Biotechnology.–2020.–Vol. 29

Rimac, H. Electron density analysis of CDK complexes using the AlteQ method / H.. Rimac, M.. Grishina, V.. Potemkin //Future Medicinal Chemistry.–2020.–Vol. 12 No. 15.– P.1387-1397

The structural basis of acid resistance in Mycobacterium tuberculosis: insights from multiple pH regime molecular dynamics simulations / Shahbaaz, M. //Journal of Biomolecular Structure and Dynamics.–2020.–Vol. 38 No. 15.– P.4483-4492

Adsorption of Native Amino Acids on Nanocrystalline TiO2: Physical Chemistry, QSPR, and Theoretical Modeling / Shchelokov, A. //Langmuir.–2019.–Vol. 35 No. 2.– P.538-550

Grishina, M. Topological Analysis of Electron Density in Large Biomolecular Systems / M.. Grishina, V.. Potemkin //Current Drug Discovery Technologies.–2019.–Vol. 16 No. 4.– P.437-448

Moman, E. Nonparametric chemical descriptors for the calculation of ligand-biopolymer affinities with machine-learning scoring functions / E.. Moman, M.. Grishina, V.. Potemkin //Journal of Computer-Aided Molecular Design.–2019.–Vol. 33 No. 11.– P.943-953

Oxygen mediated highly efficient cobalt(ii) porphyrin-catalyzed reduction of functional chromones: experimental and computational studies / Poonam, P. //New Journal of Chemistry.–2019.–Vol. 43 No. 13.– P.5228-5238

Potemkin, V. Quantum theory of atoms in molecules for photovoltaics / V.. Potemkin, N.. Palko, M.. Grishina //Solar Energy.–2019.–Vol. 190 No. -.– P.475-487

Quinazoline based 1,3,5-triazine derivatives as cancer inhibitors by impeding the phosphorylated RET tyrosine kinase pathway: Design, synthesis, docking, and QSAR study / Pathak, P. //Archiv der Pharmazie.–2019.–Vol. 352 No. 9

Silica catalyzed one pot synthesis of hybrid thiazolidin-4-one derivatives as anti-tubercular and anti-inflammatory agent by attenuating COX-2 pathway / Pathak, P. //Synthetic Communications.–2019.–Vol. 49 No. 20.– P.2725-2759

Theoretical and experimental studies of an oseltamivir–triazole-based thermoresponsive organogel / S.. Kumar //RSC Advances.–2019.–Vol. 9 No. 36.– P.21031-21041

Палько, Н.Н. Decision tree for mechanism of antitumor drugs action prediction / Н.Н. Палько, В.А. Потёмкин, М.А. Гришина //Вестник Южно-Уральского государственного университета. Серия: Химия.–2019.–Том 11 № 1.– C.18-24

Antiplasmodial activity of hydroxyethylamine analogs: Synthesis, biological activity and structure activity relationship of plasmepsin inhibitors / Kumar Singh //Bioorganic and Medicinal Chemistry.–2018.–Vol. 26 No. 13.– P.3837-3844

Potemkin, V. Grid-Based Technologies for In Silico Screening and Drug Design / V.. Potemkin, M.. Grishina //Current Medicinal Chemistry.–2018.–Vol. 25 No. 29.– P.3526-3537

Potemkin, V. Internet Resources for Drug Discovery and Design / V.. Potemkin, A.. Potemkin, M.. Grishina //Current Topics in Medicinal Chemistry.–2018.–Vol. 18 No. 22.– P.1955-1975

Potemkin, V.A Electron-based descriptors in the study of physicochemical properties of compounds / V.A. Potemkin, M.A. Grishina //Computational and Theoretical Chemistry.–2018.–Vol. 1123.– P.1-10

Гришина, М.А. CAPABILITIES OF STRUCTURE MODELING FOR AZAHETEROCYCLES AND THE COMPARISON TO FTIR SPECTROSCOPY DATA / М.А. Гришина, В.А. Потёмкин //Вестник Южно-Уральского государственного университета. Серия: Химия.–2018.–Том 10.– C.25-36

Benzo[1,2,5]thiadiazole dyes: Spectral and electrochemical properties and their relation to the photovoltaic characteristics of the dye-sensitized solar cells / Potemkin, V.A //Dyes and Pigments.–2017.–Vol. 144.– P.80-93

Design and theoretical study of D–A–π–A' organic sensitizers with [1,2,5]oxa-, thia- or selenadiazoloazine fragment / Potemkin, V. //Arkivoc.–2017.–Vol. - No. 3.– P.346-364

Potemkin, V.A Grid-based continual analysis of molecular interior for drug discovery, QSAR and QSPR / V.A. Potemkin, M.A. Grishina, A.V. Potemkin //Current Drug Discovery Technologies.–2017.–Vol. 14-3.– P.181-205

Особенности сорбции L-аминокислот на нанокристаллическом анатазе / В.А. Потёмкин //Вестник Южно-Уральского государственного университета. Серия: Химия.–2017.–Том 1.– C.5-15

Потёмкин, В.А. NOVEL GRID-BASED TECHNOLOGIES FOR IN SILICO SCREENING AND DRUG DESIGN / В.А. Потёмкин, М.А. Гришина, А.В. Потёмкин //Drug Discovery and Therapy World Congress 2017. Book of Abstracts.–2017.–Том 1.– C.94-95

Потёмкин, В.А. WWW.CHEMOSOPHIA.COM ON-LINE COMPUTATIONAL SERVICES FOR IN SILICO DRUG DESIGN AND SCREENING / В.А. Потёмкин, М.А. Гришина //Drug Discovery and Therapy World Congress – 2017. Book of Abstracts.–2017.–Том 1.– C.38-38

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