Гришина Мария Александровна

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

Доктор химических наук

E-mail:

grishinama[at]susu[dot]ru

Hirsch index:

РИНЦ 0

Scopus 0

Articles and monographs:

Developing Lewis Acid Centers on Ti-Si Mixed Oxide for Esterification of Adipic Acid / Khanov, M. //Molecular Catalysis.–2026.–Vol. 590

Multi-Target Anticancer Activity of Justicia betonica L.: Phytochemical Profiling, In Silico Screening, and Preclinical Evaluation / S.. Rasamalla //Chemistry and Biodiversity.–2026.–Vol. 23 No. 2

Unveiling the multitarget anticancer potential of Cochlospermum religiosum: phytochemical profiling, molecular docking, and in vitro/in vivo validation / J.. Bharti //DARU, Journal of Pharmaceutical Sciences.–2026.–Vol. 34

Design, Virtual Screening, Molecular Docking, ADME and Cytotoxicity Studies of 1,3,5-Triazine Containing Heterocyclic Scaffolds as Selective BRAF Monomeric, Homo and Heterodimeric Inhibitors / A.. Singh //Combinatorial Chemistry and High Throughput Screening.–2025.–Vol. 28 No. 13.– P.1-18

Enhancing supercapacitor and antimicrobial performance of bioengineered Ag/Mn3O4 composite nanorods / K.. Chinnaiah //Journal of Industrial and Engineering Chemistry.–2025.–Vol. 147.– P.329-340

Exploring GPR120/FFAR4 Pharmacology: Unveiling Novel Therapeutic Avenues through Molecular Signaling Pathways for Alzheimer's disease Intervention / P.. Gogu //Brain, Behavior, and Immunity - Health.–2025.–Vol. 48

Structural insights, regulation, and recent advances of RAS inhibitors in the MAPK signaling cascade: a medicinal chemistry perspective / V.. Prajapati //RSC Medicinal Chemistry.–2025.–Vol. 16 No. 5.– P.1923-1940

Synthesis and anticancer evaluation of novel pyrrole-pyrido[2,3-d] pyrimidine-based compounds as thymidylate synthase inhibitors / A.. Kumar //Journal of Molecular Structure.–2025.–Vol. 1336

Bioengineered Ag/NiO nanocomposites as advanced battery-supercapacitor electrodes for highly efficient symmetric hybrid devices / C.. Karuppiah //Ionics.–2024.–Vol. 30 No. 3.– P.1694-1707

Citric acid based (CQDs/TiO2) nanocomposites against SARS-COV-2: theoretical, photocatalytic and computational studies / J.. Singh //Discover Nano.–2024.–Vol. 19 No. 1

COVID-19 Variants and Treatment approaches with Bio-active Compounds of Gmelina arborea: Research work based on Docking Studies / Р.. Пандей //Research Journal of Pharmacy and Technology.–2024.–Vol. 17 No. 6.– P.2556-2560

Design, one-pot synthesis, computational and biological evaluation of diaryl benzimidazole derivatives as MEK inhibitors / T.. Ram //Journal of Biomolecular Structure and Dynamics.–2024.–Vol. 42 No. 21.– P.11812-11827

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

Naumovich, V. Machine learning-based prediction of bioactivity in HIV-1 protease: insights from electron density analysis / V.. Naumovich, S.. Kandagalla, M.. Grishina //Future Medicinal Chemistry.–2024.–Vol. 16 No. 24.– P.2599-2607

Oxazoline/amide derivatives against M. tuberculosis: experimental, biological and computational investigations / P.. Bajpai //Journal of Biomolecular Structure and Dynamics.–2024.–Vol. 42 No. 24.– P.13474-13484

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

Semisynthetic phytochemicals in cancer treatment: a medicinal chemistry perspective / M.. Arora //RSC Medicinal Chemistry.–2024.–Vol. 15.– P.3345-3370

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

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, 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

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

Novel Inhibitors of malarial aspartyl proteases, plasmepsin II and IV: In silico design and validation studies / S.. Prakash //Chemical Biology Letters.–2022.–Vol. 9 No. 1

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

Russian patents:

Программа для прогноза зон контактов лигандов с рецептором по картам электронной плотности

Программа для расчета пространственных дискриптов больших молекулярных систем

Программа для расчета фотовольтаических свойств компонентов солнечных батарей

Программа для систематизации результатов расчётов факторов комплементарности по картам электронной плотности

91快活林

Гришина Мария Александровна