Works matching Molecular modelling

Results: 5000

Bioactivity-guided isolation and molecular modeling of the anti-inflammatory constituents from the leaves of Duranta erecta Linn.

Published in:

BMC Complementary Medicine & Therapies, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12906-025-04764-7

By:

Sobhy, Marina;
Kirollos, Farid N.;
AbouZid, Sameh F.;
Ismail, Nasser S. M.;
El-Shiekh, Riham A.;
Abdel-Sattar, Essam

Publication type:

Article

Network Pharmacology and Molecular Modeling Techniques in Unraveling the Underlying Mechanism of Citri Reticulatae Pericarpium aganist Type 2 Diabetic Osteoporosis.

Published in:

Nutrients, 2024, v. 16, n. 2, p. 220, doi. 10.3390/nu16020220

By:

Li, Jiangtao;
Wang, Ying;
Ullah, Amin;
Zhang, Ruiyang;
Sun, Yuge;
Li, Jinjie;
Kou, Guangning

Publication type:

Article

In silico prediction, molecular modeling, and dynamics studies on the targeted next-generation sequencing identified genes underlying congenital heart disease in Down syndrome patients.

Published in:

Annals of Pediatric Cardiology, 2023, v. 16, n. 4, p. 266, doi. 10.4103/apc.apc_63_23

By:

Carlus, Fiona;
Sujatha, L;
Kumar, Anbazhagan;
Loganathan, Lakshmanan;
Muthusamy, Karthikeyan;
Carlus, Silas

Publication type:

Article

Ellagic Acid as a Potential Inhibitor against the Nonstructural Protein NS3 Helicase of Zika Virus: A Molecular Modelling Study.

Published in:

BioMed Research International, 2022, p. 1, doi. 10.1155/2022/2044577

By:

Kullappan, Malathi;
Benedict, Balakrishnan Anna;
Rajajagadeesan, Anusha;
Baskaran, Padmasini;
Periadurai, Nanthini Devi;
Ambrose, Jenifer Mallavarpu;
Gandhamaneni, Sri Harshini;
Nakkella, Aruna Kumari;
Agarwal, Alok;
Veeraraghavan, Vishnu Priya;
Surapaneni, Krishna Mohan

Publication type:

Article

Bioactive Compounds in Citrus reticulata Peel Are Potential Candidates for Alleviating Physical Fatigue through a Triad Approach of Network Pharmacology, Molecular Docking, and Molecular Dynamics Modeling.

Published in:

Nutrients, 2024, v. 16, n. 12, p. 1934, doi. 10.3390/nu16121934

By:

Ullah, Amin;
Sun, Qiuxi;
Li, Jiangtao;
Li, Jinjie;
Khatun, Pipasha;
Kou, Guangning;
Lyu, Quanjun

Publication type:

Article

Unraveling the Therapeutic Mechanism of Saussurea involucrata against Rheumatoid Arthritis: A Network Pharmacology and Molecular Modeling-Based Investigation.

Published in:

Nutrients, 2023, v. 15, n. 19, p. 4294, doi. 10.3390/nu15194294

By:

Chen, Jinghua;
Wu, Xiaoke;
Yu, Ruitao

Publication type:

Article

3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Identification of Tubulin Inhibitors with Potential Anticancer Activity.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6480804

By:

Mirzaei, Salimeh;
Ghodsi, Razieh;
Hadizadeh, Farzin;
Sahebkar, Amirhossein

Publication type:

Article

Modeling of molecular ternary logic gates and circuits based on diode structures.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05118-7

By:

Safapour, Saleh;
Sabbaghi-Nadooshan, Reza;
Razaghian, Farhad;
Shokri, Aliasghar

Publication type:

Article

Landscape of cancer associated EpCAM mutations: molecular modeling, predictive insights and impact on patient survival.

Published in:

BMC Cancer, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12885-025-14455-8

By:

Dhotare, Priyanka S.;
Bochi-Layec, Audrey C.;
Fleming, Timothy P.;
Gillanders, William E.;
Bremner, Ross M.;
Sonawane, Kailas D.;
Sankpal, Narendra V.

Publication type:

Article

СУЧАСНI МЕТОДИ ТА ПРОГРАМНI СИСТЕМИ МОЛЕКУЛЯРНОГО МОДЕЛЮВАННЯ ТА ЗАСТОСУВАННЯ АЛГЕБРИ ПОВЕДIНОК.

Published in:

Cybernetics & Systems Analysis / Kibernetiki i Sistemnyj Analiz, 2022, v. 58, n. 3, p. 150

By:

ЛЕТИЧЕВСЬКИП, О. О.;
ВОЛКОВ, В. А.;
ТАРАСIЧ, Ю. Г.;
СОКОЛОВА, Г. О.;
ПЕСЧАНЕНКО, В. С.

Publication type:

Article

MOLECULAR MODELING AND OPTIMIZATION FOR CATALYTIC REFORMING.

Published in:

Chemical Engineering Communications, 2004, v. 191, n. 4, p. 500, doi. 10.1080/00986440390255933

By:

HU, SHANYING;
ZHU, X.X.

Publication type:

Article

Comparative study of the binding of 3 flavonoids to the fat mass and obesity-associated protein by spectroscopy and molecular modeling.

Published in:

Journal of Molecular Recognition, 2017, v. 30, n. 6, p. n/a, doi. 10.1002/jmr.2606

By:

Zhang, Lijiao;
Ren, Ting;
Wang, Zechun;
Wang, Ruiyong;
Chang, Junbiao

Publication type:

Article

Las tics en la enseñanza de la química: una experiencia con software libre de visualización y modelado molecular.

Published in:

FABICIB: Facultad de Bioquímica y Ciencias Biológicas, Universidad Nacional del Litoral, 2010, p. 40, doi. 10.14409/fabicib.v14i2.869

By:

Marzocchi, V. A.;
Cagnola, E. A.;
D'Amato, M. A.;
Vanzetti, N. A.;
Leonarduzzi, R.

Publication type:

Article

The structure–activity relationships of mono-THF ACGs on mitochondrial complex I with a molecular modelling study.

Published in:

Natural Product Research, 2014, v. 28, n. 21, p. 1929, doi. 10.1080/14786419.2014.953499

By:

Miao, Yun-Jie;
Xu, Xiao-Fang;
Xu, Fei;
Chen, Yong;
Chen, Jian-Wei;
Li, Xiang

Publication type:

Article

Development of Arteannuin B Sustained-Release Microspheres for Anti-Tumor Therapy by Integrated Experimental and Molecular Modeling Approaches.

Published in:

Pharmaceutics, 2021, v. 13, n. 8, p. 1236, doi. 10.3390/pharmaceutics13081236

By:

Wang, Yanqing;
Huang, Weijuan;
Wang, Nannan;
Ouyang, Defang;
Xiao, Lifeng;
Zhang, Sirui;
Ou, Xiaozheng;
He, Tingsha;
Yu, Rongmin;
Song, Liyan

Publication type:

Article

Anti-human Glioma Cancer Potentials of Neobavaisoflavone as Natural Antioxidant Compound and Its Inhibition Profiles for Acetylcholinesterase and Butyrylcholinesterase Enzymes with Molecular Modeling and Spin Density Distributions Studies.

Published in:

Journal of Oleo Science, 2022, v. 71, n. 2, p. 277, doi. 10.5650/jos.ess21288

By:

Mingsheng Chen;
Haikang Zhao;
Yingying Cheng;
Linlin Wang;
Alotaibi, Saad H.;
Yuelin Zhang

Publication type:

Article

Clinical features and molecular modelling of novel MPZ mutations in demyelinating and axonal neuropathies.

Published in:

European Journal of Human Genetics, 2009, v. 17, n. 9, p. 1129, doi. 10.1038/ejhg.2009.37

By:

Mandich, Paola;
Fossa, Paola;
Capponi, Simona;
Geroldi, Alessandro;
Acquaviva, Massimo;
Gulli, Rossella;
Ciotti, Paola;
Manganelli, Fiore;
Grandis, Marina;
Bellone, Emilia

Publication type:

Article

Studies of febuxostat analogues as xanthine oxidase inhibitors through 3D-QSAR, Topomer CoMFA and molecular modeling.

Published in:

Journal of the Iranian Chemical Society, 2019, v. 16, n. 12, p. 2659, doi. 10.1007/s13738-019-01726-y

By:

Tang, Hongjin;
Zhao, Dongsheng

Publication type:

Article

Investigation of the interaction between human hemoglobin and five antioxidants by fluorescence spectroscopy and molecular modeling.

Published in:

Journal of the Iranian Chemical Society, 2018, v. 15, n. 2, p. 245, doi. 10.1007/s13738-017-1227-5

By:

Yang, Zhenhua;
Cheng, Xuedan;
Li, Xiangrong

Publication type:

Article

Human serum albumin-amlodipine binding studied by multi-spectroscopic, zeta-potential, and molecular modeling techniques.

Published in:

Journal of the Iranian Chemical Society, 2018, v. 15, n. 1, p. 223, doi. 10.1007/s13738-017-1226-6

By:

Atarodi Shahri, Parvin;
Sharifi Rad, Atena;
Beigoli, Sima;
Saberi, Mohammad;
Chamani, Jamshidkhan

Publication type:

Article

Molecular modeling as a design tool for sunscreen candidates: a case study of bemotrizinol.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4237-7

By:

Teixeira Gomes, João Victor;
Cherem Peixoto da Silva, Anne;
Lamim Bello, Murilo;
Rangel Rodrigues, Carlos;
Aloise Maneira Corrêa Santos, Bianca

Publication type:

Article

Molecular modelling of zinc sulphide nanoparticles stabilized by cetyltrimethylammonium bromide.

Published in:

Journal of the Serbian Chemical Society, 2014, v. 79, n. 12, p. 1545, doi. 10.2298/JSC131115050K

By:

KOVÁŘ, PETR;
PRAUS, PETR;
POSPÍŠIL, MIROSLAV;
DVORSKÝ, RICHARD

Publication type:

Article

Valuation of environmental influence of recently invented high‐performance liquid chromatographic method for hypoglycemic mixtures of gliflozins and metformin in the presence of melamine impurities: Application of molecular modeling simulation approach

Published in:

Journal of Separation Science, 2023, v. 46, n. 19, p. 1, doi. 10.1002/jssc.202300267

By:

Fawzy, Michael Gamal;
Said, Mohamed A.

Publication type:

Article

Influence of the methyl position on the binding of 5-epi-taiwaniaquinone G to HHb investigated by spectrofluorimetry and molecular modelling.

Published in:

Physics & Chemistry of Liquids, 2019, v. 57, n. 4, p. 516, doi. 10.1080/00319104.2018.1491573

By:

Wang, Ning;
Han, Xinxin;
Li, Junya;
Wang, Ying;
Song, Chuanjun;
Wang, Ruiyong;
Chang, Junbiao

Publication type:

Article

Discovery and structural assignment of (S)-sydosine from amphipod-derived Aspergillus sydowii MBC15-11F through HRMS, advanced Mosher, and molecular modelling analyses.

Published in:

Journal of Applied Microbiology, 2023, v. 134, n. 8, p. 1, doi. 10.1093/jambio/lxad158

By:

Qader, Mallique;
Mweetwa, Larry L.;
Rämä, Teppo;
Thissera, Bathini;
Milne, Bruce F.;
Abdelmohsen, Usama R.;
Orfali, Raha;
Tawfike, Ahmed;
Esheli, Manal;
Oluwabusola, Emmanuel T.;
Jaysainghe, Lalith;
Jaspars, Marcel;
Rateb, Mostafa E.

Publication type:

Article

New 5-Substituted SN38 Derivatives: A Stability Study and Interaction with Model Nicked DNA by NMR and Molecular Modeling Methods.

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 24, p. 17445, doi. 10.3390/ijms242417445

By:

Bednarek, Elżbieta;
Bocian, Wojciech;
Sitkowski, Jerzy;
Urbanowicz, Magdalena;
Kozerski, Lech

Publication type:

Article

"Dividing and Conquering" and "Caching" in Molecular Modeling.

Published in:

International Journal of Molecular Sciences, 2021, v. 22, n. 9, p. 5053, doi. 10.3390/ijms22095053

By:

Cao, Xiaoyong;
Tian, Pu;
Borówko, Małgorzata

Publication type:

Article

Interaction of Conazole Pesticides Epoxiconazole and Prothioconazole with Human and Bovine Serum Albumin Studied Using Spectroscopic Methods and Molecular Modeling.

Published in:

International Journal of Molecular Sciences, 2021, v. 22, n. 4, p. 1925, doi. 10.3390/ijms22041925

By:

Golianová, Katarína;
Havadej, Samuel;
Verebová, Valéria;
Uličný, Jozef;
Holečková, Beáta;
Staničová, Jana;
Gómez-Puertas, Paulino

Publication type:

Article

Trametinib Induces the Stabilization of a Dual GNAQ p.Gly48Leu- and FGFR4 p.Cys172Gly-Mutated Uveal Melanoma. The Role of Molecular Modelling in Personalized Oncology.

Published in:

International Journal of Molecular Sciences, 2020, v. 21, n. 21, p. 8021, doi. 10.3390/ijms21218021

By:

Krebs, Fanny S.;
Gérard, Camille;
Wicky, Alexandre;
Aedo-Lopez, Veronica;
Missiaglia, Edoardo;
Bisig, Bettina;
Trimech, Mounir;
Michielin, Olivier;
Homicsko, Krisztian;
Zoete, Vincent

Publication type:

Article

Application of Various Molecular Modelling Methods in the Study of Estrogens and Xenoestrogens.

Published in:

International Journal of Molecular Sciences, 2020, v. 21, n. 17, p. 6411, doi. 10.3390/ijms21176411

By:

Mazurek, Anna Helena;
Szeleszczuk, Łukasz;
Simonson, Thomas;
Pisklak, Dariusz Maciej

Publication type:

Article

Recent Trends and Applications of Molecular Modeling in GPCR–Ligand Recognition and Structure-Based Drug Design.

Published in:

International Journal of Molecular Sciences, 2018, v. 19, n. 7, p. 2105, doi. 10.3390/ijms19072105

By:

Yuan, Xiaojing;
Xu, Yechun

Publication type:

Article

Molecular Modelling Study of the PPARγ Receptor in Relation to the Mode of Action/Adverse Outcome Pathway Framework for Liver Steatosis.

Published in:

International Journal of Molecular Sciences, 2014, v. 15, n. 5, p. 7651, doi. 10.3390/ijms15057651

By:

Ivanka Tsakovska;
Al Sharif, Merilin;
Alov, Petko;
Diukendjieva, Antonia;
Fioravanzo, Elena;
Cronin, Mark T. D.;
Pajeva, Ilza

Publication type:

Article

Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods.

Published in:

International Journal of Molecular Sciences, 2012, v. 13, n. 6, p. 6665, doi. 10.3390/ijms13066665

By:

Bober, Leszek;
Kawczak, Piotr;
Baczek, Tomasz

Publication type:

Article

Principal Component Analysis of HPLC Retention Data and Molecular Modeling Structural Parameters of Cardiovascular System Drugs in View of Their Pharmacological Activity.

Published in:

International Journal of Molecular Sciences, 2010, v. 11, n. 7, p. 2681, doi. 10.3390/ijms11072681

By:

Stasiak, Jolanta;
Koba, Marcin;
Bober, Leszek;
Baczek, Tomasz

Publication type:

Article

GridMol: a grid application for molecular modeling and visualization.

Published in:

Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 2, p. 119, doi. 10.1007/s10822-008-9183-x

By:

Yanhua Sun;
Bin Shen;
Zhonghua Lu;
Zhong Jin;
Xuebin Chi

Publication type:

Article

BALLView: An object-oriented molecular visualization and modeling framework.

Published in:

Journal of Computer-Aided Molecular Design, 2005, v. 19, n. 11, p. 791, doi. 10.1007/s10822-005-9027-x

By:

Moll, Andreas;
Hildebrandt, Andreas;
Lenhof, Hans-Peter;
Kohlbacher, Oliver

Publication type:

Article

Prediction of environmental stress cracking in polycarbonate by molecular modeling.

Published in:

Polymers for Advanced Technologies, 2014, v. 25, n. 12, p. 1433, doi. 10.1002/pat.3384

By:

Alperstein, David;
Knani, Dafna;
Borchmann, Nikolai;
Spekowius, Marcel;
Hopmann, Christian

Publication type:

Article

Long chain diamines inhibit growth of C6 glioma cells according to their hydrophobicity. An in vitro and molecular modeling study.

Published in:

Naunyn-Schmiedeberg's Archives of Pharmacology, 2000, v. 361, n. 3, p. 235, doi. 10.1007/s002109900188

By:

Hochreiter, Romana;
Weiger, Thomas M.;
Colombatto, Sebastiano;
Langer, Thierry;
Thomas, T. J.;
Cabella, Claudia;
Heidegger, Wilhelm;
Grillo, Maria A.;
Hermann, Anton

Publication type:

Article

Identification of Binding Sites of Bopindolol and Its Two Metabolites with β[sub 1] -Adrenoceptors by Molecular Modeling: Comparison with β[sub 2] Adrenoceptors.

Published in:

Pharmacology, 1999, v. 58, n. 4, p. 183, doi. 10.1159/000028280

By:

Hattori, Kaoru;
Ishiguro, Masaji;
Ohnuki, Toshio;
Nakamura, Takashi;
Muramatsu, Ikunobu;
Nagatomo, Takafumi

Publication type:

Article

INHIBITION OF HUMAN CYP1A2 OXIDATION OF 5,6-DIMETHYL-XANTHENONE-4-ACETIC ACID BY ACRIDINES: A MOLECULAR MODELLING STUDY.

Published in:

Clinical & Experimental Pharmacology & Physiology, 2005, v. 32, n. 8, p. 633, doi. 10.1111/j.0305-1870.2005.04243.x

By:

Paxton, James W.;
Kesteli, Philip;
Chiang, Daniel;
Shufeng Zhou;
Lewis, David F. V.

Publication type:

Article

Characterization of the structural changes of human serum albumin upon interaction with single-walled and multi-walled carbon nanotubes: spectroscopic and molecular modeling approaches.

Published in:

Research on Chemical Intermediates, 2019, v. 45, n. 2, p. 401, doi. 10.1007/s11164-018-3608-5

By:

Hosseinzadeh, Maral;
Nikjoo, Shadi;
Zare, Najme;
Delavar, Delaram;
Beigoli, Sima;
Chamani, Jamshidkhan

Publication type:

Article

Amoxicillin adsorption from aqueous solution by magnetite iron nanoparticles: molecular modelling and simulation.

Published in:

Indian Chemical Engineer, 2024, v. 66, n. 1, p. 1, doi. 10.1080/00194506.2023.2234908

By:

Ahmadi, Shabnam;
Ghosh, Soumya;
Malloum, Alhadji;
Sillanpää, Mika;
Igwegbe, Chinenye Adaobi;
Ovuoraye, Prosper E.;
Ighalo, Joshua O.

Publication type:

Article

Modelaje Molecular de E-1-[4'-(3-(sustituido) acriloil) fenil]-3-tosilureas.

Published in:

Revista de Investigación, 2012, v. 36, n. 76, p. 97

By:

León, Caritza;
Colman, Trina;
Domínguez, José

Publication type:

Article

Computational Chemistry Of Pyrazole Derivatives: Molecular Modeling, Quantum Mechanical Calculations, And Molecular Dynamics Simulations.

Published in:

Eurasian Journal of Analytical Chemistry, 2024, v. 19, n. 1, p. 74

By:

Jana, Subhendu Bikash;
Raghuwanshi, Kapil;
Rai, Gopal Kumar;
Ahlawat, Priyanka;
Reka, S.;
Chopade, Pavankumar D.;
Tilva, Tulsi;
Ilango, K.;
Kumar, Anil

Publication type:

Article

Corticosteroid cross-reactivity: clinical and molecular modelling tools.

Published in:

Allergy, 2011, v. 66, n. 10, p. 1367, doi. 10.1111/j.1398-9995.2011.02666.x

By:

Baeck, M.;
Chemelle, J. A.;
Goossens, A.;
Nicolas, J. F.;
Terreux, R.

Publication type:

Article

Role of molecular modelling in the development of metal-organic framework for gas adsorption applications.

Published in:

Journal of Chemical Sciences, 2023, v. 135, n. 2, p. 1, doi. 10.1007/s12039-022-02130-5

By:

Jose, Reshma;
Bangar, Garima;
Pal, Sourav;
Rajaraman, Gopalan

Publication type:

Article

A contribution of molecular modeling to supramolecular structures in soil organic matter<sup>#</sup>.

Published in:

Journal of Plant Nutrition & Soil Science, 2022, v. 185, n. 1, p. 44, doi. 10.1002/jpln.202100360

By:

Gerzabek, Martin Hubert;
Aquino, Adelia Justina Aguiar;
Balboa, Yerko Ignacio Escalona;
Galicia‐Andrés, Edgar;
Grančič, Peter;
Oostenbrink, Chris;
Petrov, Drazen;
Tunega, Daniel

Publication type:

Article

Molecular Modeling and Affinity Determination of scFv Antibody: Proper Linker Peptide Enhances Its Activity.

Published in:

Annals of Biomedical Engineering, 2010, v. 38, n. 2, p. 537, doi. 10.1007/s10439-009-9810-2

By:

XIN GU;
XIAOLING JIA;
JIANNAN FENG;
BEIFEN SHEN;
YING HUANG;
SHUSHENG GENG;
YINGXUN SUN;
YUGANG WANG;
YAN LI;
MIAN LONG

Publication type:

Article

Skin Constituents as Cosmetic Ingredients. Part III: A Molecular Modeling Study of Bio‐Mimetic Monoglycerides Behavior at the Squalene‐Water Interface.

Published in:

Journal of Dispersion Science & Technology, 2006, v. 27, n. 6, p. 817, doi. 10.1080/01932690600719313

By:

Blasco, Laurent;
Duracher, Lucie;
Forestier, Jean‐Pierre;
Vian, Laurence;
Marti‐Mestres, Gilberte

Publication type:

Article

Synthesis, spectral, thermal analyses, molecular modeling, and antimicrobial activities of Cu(II)-complexes with 1,3,4-oxadiazole Schiff-base derivatives.

Published in:

Journal of Coordination Chemistry, 2011, v. 64, n. 5, p. 851, doi. 10.1080/00958972.2011.557722

By:

Khedr, Abdalla M.;
El-Wakiel, Nadia A.;
Jadon, Sudha;
Kumar, Vipin

Publication type:

Article