Works matching DE "PROTEIN-ligand interactions"

Results: 1250

Discovery of Lithospermate B as a Potential Ligand for the Malarial E2 Ubiquitin-Conjugating Enzyme via Multiplexed Native Mass Spectrometry.

Published in:

Chemosensors, 2025, v. 14, n. 5, p. 166, doi. 10.3390/chemosensors13050166

By:

Han, Jianying;
Van Voorhis, Wesley C.;
Quinn, Ronald J.;
Liu, Miaomiao

Publication type:

Article

Evaluating the Antiviral Potential of Polyherbal Formulation (Kabasura Kudineer) Against Monkeypox Virus: Targeting E5, Poxin, and DNA Polymerase Through Multifaceted Drug Discovery Approaches.

Published in:

Life (2075-1729), 2025, v. 15, n. 5, p. 771, doi. 10.3390/life15050771

By:

Priya, Sivan Padma;
Amalraj, Singamoorthy;
Padmanabhan, Vivek;
Rahman, Mohammed Mustahsen;
Chaitanya, Nallan CSK;
Hashim, Nada Tawfig;
Prabhu, Srinivasan;
Ayyanar, Muniappan;
Gurav, Shailendra;
Ceasar, Stanislaus Antony;
Thiruvengadam, Rekha

Publication type:

Article

In Silico Identification of 2,4-Diaminopyrimidine-Based Compounds as Potential CK1ε Inhibitors.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 5, p. 741, doi. 10.3390/ph18050741

By:

Sánchez-Álvarez, Axel A.;
Velasco-Velázquez, Marco A.;
Cordova-Bahena, Luis

Publication type:

Article

Identification of Bacterial Oligopeptidase B Inhibitors from Microbial Natural Products: Molecular Insights, Docking Studies, MD Simulations, and ADMET Predictions.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 5, p. 709, doi. 10.3390/ph18050709

By:

Mohamed, Malik Suliman;
Elsaman, Tilal;
Mohamed, Magdi Awadalla;
Eltayib, Eyman Mohamed;
Abdalla, Abualgasim Elgaili;
Idriss, Mona Timan

Publication type:

Article

Virtual Screening and Molecular Dynamics Simulation Targeting the ATP Domain of African Swine Fever Virus Type II DNA Topoisomerase.

Published in:

Viruses (1999-4915), 2025, v. 17, n. 5, p. 681, doi. 10.3390/v17050681

By:

Zhao, Rui;
Hou, Lezi;
Tesfagaber, Weldu;
Song, Linfei;
Zhang, Zhenjiang;
Li, Fang;
Bu, Zhigao;
Zhao, Dongming

Publication type:

Article

In silico Prediction of Molecular Docking between Chicken BRD2 and Newcastle Disease Virus Matrix Protein to Elucidate Host-pathogen Interactio.

Published in:

Agricultural Science Digest, 2025, v. 45, n. 2, p. 337, doi. 10.18805/ag.D-5508

By:

Singh, Paramvir;
Mukhopadhyay, C. S.;
Dash, Shakti Kant

Publication type:

Article

Nephron progenitor fate is modulated by angiotensin type 1 receptor signaling in human kidney organoids Open Access.

Published in:

Stem Cells, 2025, v. 43, n. 5, p. 1, doi. 10.1093/stmcls/sxaf012

By:

Chung, Hyunjae;
Rahmani, Waleed;
Sinha, Sarthak;
Imanzadeh, Aysa;
Pun, Alexander;
Arora, Rohit;
Jaffer, Arzina;
Biernaskie, Jeff;
Chun, Justin

Publication type:

Article

Kisspeptin Receptor Agonists and Antagonists: Strategies for Discovery and Implications for Human Health and Disease.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 10, p. 4890, doi. 10.3390/ijms26104890

By:

Chen, Xing;
Yang, Shu;
Shaw, Natalie D.;
Xia, Menghang

Publication type:

Article

Apoptosis and G2/M Phase Cell Cycle Arrest Induced by Alkaloid Erythraline Isolated from Erythrina velutina in SiHa Cervical Cancer Cell.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 10, p. 4627, doi. 10.3390/ijms26104627

By:

Miranda, Cleine Aglacy Nunes;
Souza, Amaxsell Thiago Barros de;
Soares, Ana Katarina Menezes da Cruz;
Bernardes-Oliveira, Emanuelly;
Rocha, Hugo Alexandre Oliveira;
Barbosa, Euzébio Guimarães;
Guaratini, Thais;
Lucena-Silva, Norma;
Cobucci, Ricardo Ney;
Giordani, Raquel Brandt;
Crispim, Janaina Cristiana de Oliveira

Publication type:

Article

In Silico Approach to Design of New Multi-Targeted Inhibitors Based on Quinoline Ring with Potential Anticancer Properties.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 10, p. 4620, doi. 10.3390/ijms26104620

By:

Czyżnikowska, Żaneta;
Mysłek, Martyna;
Marciniak, Aleksandra;
Płaczek, Remigiusz;
Kotynia, Aleksandra;
Krzyżak, Edward

Publication type:

Article

Special Issue: Discovery of Bioactive Phytochemicals' Molecular Mechanisms Against Different Diseases Based on Network Pharmacology and Molecular Docking.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 10, p. 4516, doi. 10.3390/ijms26104516

By:

Xu, Baojun

Publication type:

Article

Synthesis, characterization, biological evaluation and molecular docking of a Schiff base ligand and its metal complexes.

Published in:

BioMetals, 2025, v. 38, n. 3, p. 935, doi. 10.1007/s10534-025-00688-4

By:

AbouElleef, Elsayed M.;
Saad, Rania A.;
Diab, M. A.;
El-Zahed, M. M.;
El-Sonbati, A. Z.;
Morgan, Sh. M.

Publication type:

Article

Machine Learning-Based Virtual Screening and Molecular Modeling Reveal Potential Natural Inhibitors for Non-Small Cell Lung Cancer.

Published in:

Crystals (2073-4352), 2025, v. 15, n. 5, p. 383, doi. 10.3390/cryst15050383

By:

Al Shehri, Zafer Saad;
Alshehri, Faez Falah

Publication type:

Article

Notch signaling pathway in cumulus cells can be a novel marker to identify poor and normal responder IVF patients.

Published in:

Journal of Assisted Reproduction & Genetics, 2013, v. 30, n. 10, p. 1319, doi. 10.1007/s10815-013-0072-4

By:

Tanriverdi, Gamze;
Denir, Secnur;
Ayla, Sule;
Bilir, Ayhan;
Oktar, Huseyin;
Cepni, Ismail;
Irez, Tulay

Publication type:

Article

Alkyne Activation in the Diversity Oriented Synthesis of sp<sup>2</sup>‐Rich Scaffolds: A Biased Library Approach for Targeting Polynucleotides (DNA/RNA).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 71, p. 1, doi. 10.1002/chem.202201925

By:

Chen, Shuqi;
Priebbenow, Daniel L.;
Somkhit, Julie;
Scullino, Carmen V.;
Agama, Keli;
Pommier, Yves;
Flynn, Bernard L.

Publication type:

Article

Molecular Recognition of Natural and Non‐Natural Substrates by Cellodextrin Phosphorylase from Ruminiclostridium Thermocellum Investigated by NMR Spectroscopy.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 63, p. 15688, doi. 10.1002/chem.202102039

By:

Gabrielli, Valeria;
Muñoz‐García, Juan C.;
Pergolizzi, Giulia;
de Andrade, Peterson;
Khimyak, Yaroslav Z.;
Field, Robert A.;
Angulo, Jesús

Publication type:

Article

In Cellulo Generation of Fluorescent Probes for Live‐Cell Imaging of Cylooxygenase‐2.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 10, p. 3326, doi. 10.1002/chem.202003315

By:

Kaur, Jatinder;
Bhardwaj, Atul;
Wuest, Frank

Publication type:

Article

Exploring Multi‐Subsite Binding Pockets in Proteins: DEEP‐STD NMR Fingerprinting and Molecular Dynamics Unveil a Cryptic Subsite at the GM1 Binding Pocket of Cholera Toxin B.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 44, p. 10024, doi. 10.1002/chem.202001723

By:

Monaco, Serena;
Walpole, Samuel;
Doukani, Hassan;
Nepravishta, Ridvan;
Martínez‐Bailén, Macarena;
Carmona, Ana T.;
Ramos‐Soriano, Javier;
Bergström, Maria;
Robina, Inmaculada;
Angulo, Jesus

Publication type:

Article

A Coumarin Triflate Reagent Enables One‐Step Synthesis of Photo‐Caged Lipid Metabolites for Studying Cell Signaling.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 68, p. 15483, doi. 10.1002/chem.201903909

By:

Wagner, Nicolai;
Schuhmacher, Milena;
Lohmann, Annett;
Nadler, André

Publication type:

Article

Selective High-Resolution Detection of Membrane Protein-Ligand Interaction in Native Membranes Using Trityl-Nitroxide PELDOR.

Published in:

Angewandte Chemie, 2016, v. 128, n. 38, p. 11710, doi. 10.1002/ange.201606335

By:

Joseph, Benesh;
Tormyshev, Victor M.;
Rogozhnikova, Olga Yu.;
Akhmetzyanov, Dmitry;
Bagryanskaya, Elena G.;
Prisner, Thomas F.

Publication type:

Article

Accelerating the Association of the Most Stable Protein-Ligand Complex by More than Two Orders of Magnitude.

Published in:

Angewandte Chemie, 2016, v. 128, n. 32, p. 9496, doi. 10.1002/ange.201603652

By:

Giese, Christoph;
Eras, Jonathan;
Kern, Anne;
Schärer, Martin A.;
Capitani, Guido;
Glockshuber, Rudi

Publication type:

Article

Compact, Polyvalent Mannose Quantum Dots as Sensitive, Ratiometric FRET Probes for Multivalent Protein-Ligand Interactions.

Published in:

Angewandte Chemie, 2016, v. 128, n. 15, p. 4816, doi. 10.1002/ange.201600593

By:

Guo, Yuan;
Sakonsinsiri, Chadamas;
Nehlmeier, Inga;
Fascione, Martin A.;
Zhang, Haiyan;
Wang, Weili;
Pöhlmann, Stefan;
Turnbull, W. Bruce;
Zhou, Dejian

Publication type:

Article

Dissociation Kinetics of a Binary Complex in Solution by Protein Displacement.

Published in:

Angewandte Chemie, 2013, v. 125, n. 48, p. 12819, doi. 10.1002/ange.201306253

By:

Launay, Helene;
Parent, Benjamin;
Page, Adeline;
Hanoulle, Xavier;
Lippens, Guy

Publication type:

Article

Environment-Sensitive Fluorescent Turn-On Probes Targeting Hydrophobic Ligand-Binding Domains for Selective Protein Detection.

Published in:

Angewandte Chemie, 2013, v. 125, n. 31, p. 8282, doi. 10.1002/ange.201302884

By:

Zhuang, Yu ‐ De;
Chiang, Po ‐ Yi;
Wang, Chia ‐ Wen;
Tan, Kui ‐ Thong

Publication type:

Article

The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand.

Published in:

Angewandte Chemie, 2013, v. 125, n. 30, p. 7868, doi. 10.1002/ange.201301813

By:

Lockett, Matthew R.;
Lange, Heiko;
Breiten, Benjamin;
Heroux, Annie;
Sherman, Woody;
Rappoport, Dmitrij;
Yau, Patricia O.;
Snyder, Philip W.;
Whitesides, George M.

Publication type:

Article

THz time scale structural rearrangements and binding modes in lysozyme-ligand interactions.

Published in:

Journal of Biological Physics, 2014, v. 40, n. 2, p. 121, doi. 10.1007/s10867-014-9341-4

By:

Woods, K.

Publication type:

Article

Structural evidences for a secondary gold binding site in the hydrophobic box of lysozyme.

Published in:

BioMetals, 2015, v. 28, n. 4, p. 745, doi. 10.1007/s10534-015-9863-7

By:

Ferraro, Giarita;
Massai, Lara;
Messori, Luigi;
Cinellu, Maria;
Merlino, Antonello

Publication type:

Article

Non-canonical interactions of porphyrins in porphyrin-containing proteins.

Published in:

Amino Acids, 2012, v. 43, n. 4, p. 1535, doi. 10.1007/s00726-012-1228-8

By:

Stojanović, Srđan;
Isenović, Esma;
Zarić, Božidarka

Publication type:

Article

Ligandbook: an online repository for small and drug-like molecule force field parameters.

Published in:

Bioinformatics, 2017, v. 33, n. 11, p. 1747, doi. 10.1093/bioinformatics/btx037

By:

Domański, Jan;
Beckstein, Oliver;
Iorga, Bogdan I.

Publication type:

Article

SPOT-ligand 2: improving structure-based virtual screening by binding-homology search on an expanded structural template library.

Published in:

Bioinformatics, 2017, v. 33, n. 8, p. 1238, doi. 10.1093/bioinformatics/btw829

By:

Litfin, Thomas;
Yaoqi Zhou;
Yuedong Yang

Publication type:

Article

ModuleAlign: module-based global alignment of protein-protein interaction networks.

Published in:

Bioinformatics, 2016, v. 32, n. 17, p. i658, doi. 10.1093/bioinformatics/btw447

By:

Hashemifar, Somaye;
Jianzhu Ma;
Naveed, Hammad;
Canzar, Stefan;
Jinbo Xu

Publication type:

Article

Alloscore: a method for predicting allosteric ligand--protein interactions.

Published in:

Bioinformatics, 2016, v. 32, n. 10, p. 1574, doi. 10.1093/bioinformatics/btw036

By:

Shuai Li;
Qiancheng Shen;
Minyi Su;
Xinyi Liu;
Shaoyong Lu;
Zhongjie Chen;
Renxiao Wang;
Jian Zhang

Publication type:

Article

Automatic generation of bioinformatics tools for predicting protein–ligand binding sites.

Published in:

Bioinformatics, 2016, v. 32, n. 6, p. 901, doi. 10.1093/bioinformatics/btv593

By:

Yusuke Komiyama;
Masaki Banno;
Kokoro Ueki;
Saad, Gul;
Kentaro Shimizu

Publication type:

Article

NRGsuite: a PyMOL plugin to perform docking simulations in real time using FlexAID.

Published in:

Bioinformatics, 2015, v. 31, n. 23, p. 3856, doi. 10.1093/bioinformatics/btv458

By:

Gaudreault, Francis;
Morency, Louis-Philippe;
Najmanovich, Rafael J.

Publication type:

Article

The anisotropic network model web server at 2015 (ANM 2.0).

Published in:

2015

By:

Eyal, Eran;
Lum, Gengkon;
Bahar, Ivet

Publication type:

Product Review

Improved protein–ligand binding affinity prediction by using a curvature-dependent surface-area model.

Published in:

Bioinformatics, 2014, v. 30, n. 12, p. 1674, doi. 10.1093/bioinformatics/btu104

By:

Cao, Yang;
Li, Lei

Publication type:

Article

PARS: a web server for the prediction of Protein Allosteric and Regulatory Sites.

Published in:

Bioinformatics, 2014, v. 30, n. 9, p. 1314, doi. 10.1093/bioinformatics/btu002

By:

Panjkovich, Alejandro;
Daura, Xavier

Publication type:

Article

Protein–ligand binding site recognition using complementary binding-specific substructure comparison and sequence profile alignment.

Published in:

Bioinformatics, 2013, v. 29, n. 20, p. 2588, doi. 10.1093/bioinformatics/btt447

By:

Yang, Jianyi;
Roy, Ambrish;
Zhang, Yang

Publication type:

Article

PLI: a web-based tool for the comparison of protein-ligand interactions observed on PDB structures.

Published in:

Bioinformatics, 2013, v. 29, n. 3, p. 395, doi. 10.1093/bioinformatics/bts691

By:

Gallina, Anna Maria;
Bisignano, Paola;
Bergamino, Maurizio;
Bordo, Domenico

Publication type:

Article

Small-molecule inhibitor starting points learned from protein–protein interaction inhibitor structure.

Published in:

Bioinformatics, 2012, v. 28, n. 6, p. 784, doi. 10.1093/bioinformatics/btr717

By:

Koes, David Ryan;
Camacho, Carlos J.

Publication type:

Article

DMAN: a Java tool for analysis of multi-well differential scanning fluorimetry experiments.

Published in:

Bioinformatics, 2012, v. 28, n. 3, p. 439, doi. 10.1093/bioinformatics/btr664

By:

Wang, Conan K.;
Weeratunga, Saroja K.;
Pacheco, Chris M.;
Hofmann, Andreas

Publication type:

Article

An improved, time-efficient approach to extract accurate distance restraints for NMR2 structure calculation.

Published in:

Magnetic Resonance, 2022, v. 3, n. 2, p. 137, doi. 10.5194/mr-3-137-2022

By:

Pokharna, Aditya;
Torres, Felix;
Kadavath, Harindranath;
Orts, Julien;
Riek, Roland

Publication type:

Article

Investigation of Polyvinyl Alcohol (PVA)-Sakacin P Interaction by Molecular Docking Method.

Published in:

Istanbul Gelisim University Journal of Health Sciences / İstanbul Gelişim Üniversitesi Sağlık Bilimleri Dergisi, 2024, n. 22, p. 73, doi. 10.38079/igusabder.1224944

By:

ÜNLÜ, Nihan;
ÖZGEN, Arzu

Publication type:

Article

Differences in ligand-induced protein dynamics extracted from an unsupervised deep learning approach correlate with protein–ligand binding affinities.

Published in:

Communications Biology, 2022, v. 5, n. 1, p. 1, doi. 10.1038/s42003-022-03416-7

By:

Yasuda, Ikki;
Endo, Katsuhiro;
Yamamoto, Eiji;
Hirano, Yoshinori;
Yasuoka, Kenji

Publication type:

Article

PremPLI: a machine learning model for predicting the effects of missense mutations on protein-ligand interactions.

Published in:

Communications Biology, 2021, v. 4, n. 1, p. 1, doi. 10.1038/s42003-021-02826-3

By:

Sun, Tingting;
Chen, Yuting;
Wen, Yuhao;
Zhu, Zefeng;
Li, Minghui

Publication type:

Article

In silico studies on the interaction of four cytotoxic compounds with angiogenesis target protein HIF-1α and human androgen receptor and their ADMET properties.

Published in:

Bulletin of the National Research Centre, 2022, v. 46, n. 1, p. 1, doi. 10.1186/s42269-022-00793-1

By:

Ngbolua, Jean-Paul Koto-Te-Nyiwa;
Kilembe, Jason T.;
Matondo, Aristote;
Ashande, Colette Masengo;
Mukiza, Janvier;
Nzanzu, Célestin Mudogo;
Ruphin, Fatiany Pierre;
Baholy, Robijaona;
Mpiana, Pius T.;
Mudogo, Virima

Publication type:

Article

Chemo-informatics activity prediction, ligand based drug design, Molecular docking and pharmacokinetics studies of some series of 4, 6-diaryl-2-pyrimidinamine derivatives as anti-cancer agents.

Published in:

Bulletin of the National Research Centre, 2021, v. 45, n. 1, p. 1, doi. 10.1186/s42269-021-00631-w

By:

Abdullahi, Sagiru Hamza;
Uzairu, Adamu;
Ibrahim, Muhammad Tukur;
Umar, Abdullahi Bello

Publication type:

Article

Exploring New Therapeutic Avenues for Ophthalmic Disorders: Glaucoma-Related Molecular Docking Evaluation and Bibliometric Analysis for Improved Management of Ocular Diseases.

Published in:

Bioengineering (Basel), 2023, v. 10, n. 8, p. 983, doi. 10.3390/bioengineering10080983

By:

Bodea, Flaviu;
Bungau, Simona Gabriela;
Negru, Andrei Paul;
Radu, Ada;
Tarce, Alexandra Georgiana;
Tit, Delia Mirela;
Bungau, Alexa Florina;
Bustea, Cristian;
Behl, Tapan;
Radu, Andrei-Flavius

Publication type:

Article

Abstracts from the Annual Meeting of the Kentucky Academy of Science 2-3 November 2019 Berea College.

Published in:: Journal of the Kentucky Academy of Science, 2019, v. 80, n. 1, p. 60
Publication type:: Article

Identifying and predicting the pathogenic effects of a novel variant inducing severe early onset MMA: a bioinformatics approach.

Published in:

Hereditas, 2023, v. 160, n. 1, p. 1, doi. 10.1186/s41065-023-00281-0

By:

Maryami, Fereshteh;
Rismani, Elham;
Davoudi-Dehaghani, Elham;
Khalesi, Nasrin;
Motlagh, Fatemeh Zafarghandi;
Kordafshari, Alireza;
Talebi, Saeed;
Rahimi, Hamzeh;
Zeinali, Sirous

Publication type:

Article