Works matching DE "DRUG design"

Results: 5000

Exploring the Potential of Phytocannabinoids Against Multidrug-Resistant Bacteria.

Published in:

Plants (2223-7747), 2025, v. 14, n. 13, p. 1901, doi. 10.3390/plants14131901

By:

Sirignano, Carmina;
De Vita, Simona;
Gargiulo, Ernesto;
Lucidi, Massimiliano;
Visaggio, Daniela;
Chini, Maria Giovanna;
Lauro, Gianluigi;
Chianese, Giuseppina;
Visca, Paolo;
Bifulco, Giuseppe;
Taglialatela-Scafati, Orazio

Publication type:

Article

Molecular Insights into the Interaction of Orexin 1 Receptor Antagonists: A Comprehensive Study Using Classical and Quantum Computational Methods.

Published in:

Molecules, 2025, v. 30, n. 13, p. 2790, doi. 10.3390/molecules30132790

By:

Sena, Caio;
Albuquerque, Pedro;
Oliveira, Jonas;
Vieira, Davi

Publication type:

Article

Anticancer Quinolinol Small Molecules Target Multiple Pathways to Promote Cell Death and Eliminate Melanoma Cells Resistant to BRAF Inhibitors.

Published in:

Molecules, 2025, v. 30, n. 13, p. 2696, doi. 10.3390/molecules30132696

By:

Wang, Xinjiang;
Lama, Rati;
Kelleher, Alexis D.;
Rizzo, Erika C.;
Galster, Samuel L.;
Xue, Chao;
Zhang, Yali;
Wang, Jianmin;
Qu, Jun;
Chemler, Sherry R.

Publication type:

Article

Structure-Based Discovery of Orthosteric Non-Peptide GLP-1R Agonists via Integrated Virtual Screening and Molecular Dynamics.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 13, p. 6131, doi. 10.3390/ijms26136131

By:

Alturki, Mansour S.;
Alkhodier, Reem A.;
Gomaa, Mohamed S.;
Hussein, Dania A.;
Tawfeeq, Nada;
Al Khzem, Abdulaziz H.;
Pottoo, Faheem H.;
Albugami, Shmoukh A.;
Aldawsari, Mohammed F.;
Rants'o, Thankhoe A.

Publication type:

Article

Design and screening of novel 1,2,4-Triazole-3-thione derivatives as DCN1 inhibitors for anticardiac fibrosis based on 3D-QSAR modeling and molecular dynamics.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1590711

By:

Bian, Wengong;
Guo, Yaxin

Publication type:

Article

AHFS®firstRelease™.

Published in:: American Journal of Health-System Pharmacy, 2025, v. 82, n. 14, p. 760, doi. 10.1093/ajhp/zxaf093
Publication type:: Article

Molecular Docking and ADME Analysis of the novel compound [(Z)-1a,5-dimethyl-9-methylene-8-oxo1a,2,3,6,6a,8,9,9a,10,10a-decahydro-11-oxa bicyclo(8.1.0) undeca-1(10),4-dieno(7,8-b) furan-10-yl acetate] isolated from Tanacetum dolicophyllum (Kitam.) Kitam.

Published in:

Journal of Applied & Natural Science, 2025, v. 17, n. 2, p. 793, doi. 10.31018/jans.v17i2.6354

By:

Sharma, Gunjan;
Sahaya, Shibu B.;
Srivastava, Hemlata;
Moin, Sarmad

Publication type:

Article

Exploring entropy measures with topological indices on colorectal cancer drugs using curvilinear regression analysis and machine learning approaches.

Published in:

PLoS ONE, 2025, v. 19, n. 7, p. 1, doi. 10.1371/journal.pone.0327369

By:

Fazal, Maria;
Kanwal, Salma;
Raza, Muhammad Taskeen;
Razzaque, Asima

Publication type:

Article

Molecular docking and molecular dynamic simulation-based phytoconstituents against SARS-CoV-2 with dual inhibition of the primary protease targets.

Published in:

Natural Product Research, 2025, v. 39, n. 14, p. 4027, doi. 10.1080/14786419.2024.2330526

By:

Dhawale, Sachin A.;
Mahajan, Sadhana;
Pandit, Madhuri;
Gawale, Sachin;
Ghodke, Mangesh;
Tapadiya, Ganesh

Publication type:

Article

Recent Advances in Transition Metal‐Catalyzed/Mediated CSCF3 Bond Formation Reaction.

Published in:

European Journal of Organic Chemistry, 2025, v. 28, n. 22, p. 1, doi. 10.1002/ejoc.202500029

By:

Xu, Peng;
Qin, Xulong

Publication type:

Article

Copper‐Catalyzed Desymmetric Alkyne–Azide Cycloaddition to Access Axially Chiral Biaryls.

Published in:

European Journal of Organic Chemistry, 2025, v. 28, n. 17, p. 1, doi. 10.1002/ejoc.202500041

By:

Li, Meng‐Die;
Tian, Yu;
Liu, Rui‐Xue;
Liu, Bing;
Lin, Tao‐Yan

Publication type:

Article

3D-QSAR, Molecular Docking and ADMET Studies of Benzothiadiazinonedioxides-Triazole Derivatives Against Carbonic Anhydrase-XII.

Published in:

Croatica Chemica Acta, 2025, v. 98, n. 1, p. 1, doi. 10.5562/cca4128

By:

Naouri, Abdelkader;
Boudinar, Oussama Abderrahmane;
Fodili, Mokhtar

Publication type:

Article

Integrated Strategies for Designing Novel Thiazolidine-2, 4-Dione-Oxazole Derivatives as PPAR-γ Agonists: 3D-QSAR, Virtual Screening and Molecular Dynamics Simulations.

Published in:

Journal of Computational Biophysics & Chemistry, 2026, v. 25, n. 3, p. 375, doi. 10.1142/S2737416525500516

By:

Jain, Saurabh;
Vadia, Nasir;
Gupta, Shankar;
Asati, Vivek;
Irani, Mehdi

Publication type:

Article

Virtual screening, optimization design, and synthesis analysis of novel benzofuran derivatives as pan-genotypic HCV NS5B polymerase inhibitors using molecular modeling.

Published in:

BMC Chemistry, 2025, v. 19, n. 1, p. 1, doi. 10.1186/s13065-025-01575-2

By:

Han, Di;
Xue, Yiwei;
Zhao, Fang;
Liu, Fengxiang;
Xia, Hongcheng;
Lu, Jiarui;
Wang, Meiting;
Liu, Taigang;
Cui, Shaoli;
Zhao, Junqiang;
Zhao, Zongya;
Gao, Qinghe;
Cui, Wei;
Xu, Yongtao

Publication type:

Article

Structure-based design of an antibacterial peptide from the Myotoxin II sequence, evaluating its effectiveness against Gram-negative bacteria and its safety.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-08397-1

By:

Huertas, Tatiana;
Millán, Diana;
Fonseca-Benítez, Angela V.;
Guevara-Pulido, James

Publication type:

Article

Expanding automated multiconformer ligand modeling to macrocycles and fragments.

Published in:

eLife, 2025, p. 1, doi. 10.7554/eLife.103797

By:

Flowers, Jessica;
Echols, Nathaniel;
Correy, Galen J.;
Jaishankar, Priyadarshini;
Togo, Takaya;
Renslo, Adam R.;
van den Bedem, Henry;
Fraser, James S.;
Wankowicz, Stephanie A.

Publication type:

Article

Peptide‐Triazolobenzodiazepine Hybrids: A Catalyst‐Free on‐Resin Strategy to Build Complex Therapeutic Motifs Into Peptides.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 34, p. 1, doi. 10.1002/chem.202500836

By:

Kamble, Sandip Sushila Mohan;
Bodake, Supriya Mahadev;
Marelli, Udaya Kiran

Publication type:

Article

From Binary to Higher‐Order Organic Cocrystals: Design Principles and Performance Optimization.

Published in:

Angewandte Chemie, 2025, v. 137, n. 28, p. 1, doi. 10.1002/ange.202507102

By:

Jiang, Jia‐Hao;
Zhao, Shuai;
Sun, Yanqiu;
Wang, Xue‐Dong

Publication type:

Article

Quantum algorithm for protein-ligand docking sites identification in the interaction space.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00620-5

By:

Liliopoulos, Ioannis;
Varsamis, Georgios D.;
Karamanidou, Theodora;
Papalitsas, Christos;
Koulouras, Grigorios;
Pantazopoulos, Vassilios;
Stavropoulos, Thanos G.;
Karafyllidis, Ioannis G.

Publication type:

Article

Pharmaceutical Innovation Through Computational Drug Design: A Comprehensive Exploration.

Published in:

Makara Journal of Science, 2025, v. 29, n. 2, p. 216, doi. 10.7454/mss.v29i2.2629

By:

Chandramouli, Manasa;
Surendra, Madhusudhan Heggadadevanakote

Publication type:

Article

Prevalence of symptomatic toxicities for novel therapies in adult oncology trials: a scoping review Open Access.

Published in:

JNCI Cancer Spectrum, 2025, v. 9, n. 3, p. 1, doi. 10.1093/jncics/pkaf036

By:

King, Amanda L;
Vasilj, Tamara;
Cooper, Diane;
Vera, Elizabeth;
Berhanu, Sefanit;
Johnson, Morgan;
Locke, Ciara;
Mciver, Bennett;
Basch, Ethan;
Cappelleri, Joseph C;
Dueck, Amylou;
Gilbert, Mark R;
Jones, Lee;
Li, Yuelin;
Minasian, Lori M;
Reeve, Bryce B;
Armstrong, Terri S;
Mendoza, Tito

Publication type:

Article

Molecular dynamics in pharmaceutical nanotechnology: simulating interactions and advancing applications.

Published in:

Journal of Biomaterials Science -- Polymer Edition, 2025, v. 36, n. 10, p. 1502, doi. 10.1080/09205063.2025.2450150

By:

Mundada, Anand Badrivishal;
Pradhan, Pankaj;
Raju, Rajapandi;
Sujitha, Y. Sarah;
Kulkarni, Parag Arun;
Mundada, Pooja Anand;
Tiwari, Ruchi;
Sharma, Pankaj

Publication type:

Article

A rationally designed 2C inhibitor prevents enterovirus D68-infected mice from developing paralysis.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-61083-8

By:

Li, Kan;
Rudy, Michael J.;
Hu, Yanmei;
Tan, Haozhou;
Lambrinidis, George;
Wu, Xiangmeng;
Georgiou, Kyriakos;
Tan, Bin;
Frost, Joshua;
Wilson, Courtney;
Clarke, Penny;
Kolocouris, Antonios;
Zhang, Qing-yu;
Tyler, Kenneth L.;
Wang, Jun

Publication type:

Article

Identification of nanomolar adenosine A2A receptor ligands using reinforcement learning and structure-based drug design.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-60629-0

By:

Thomas, Morgan;
Matricon, Pierre G.;
Gillespie, Robert J.;
Napiórkowska, Maja;
Neale, Hannah;
Mason, Jonathan S.;
Brown, Jason;
Harwood, Kaan;
Fieldhouse, Charlotte;
Swain, Nigel A.;
Geng, Tian;
O'Boyle, Noel M.;
Deflorian, Francesca;
Bender, Andreas;
de Graaf, Chris

Publication type:

Article

Protein-protein interaction prediction using bidirectional GRUs with explicit ensemble.

Published in:

PLoS ONE, 2025, v. 20, n. 7, p. 1, doi. 10.1371/journal.pone.0326960

By:

Lan, Qiuhong;
Zheng, Zhongtuan;
Tang, Zhen;
Qiu, Xuehua;
Yin, Zhixiang

Publication type:

Article

INTRODUCTION.

Published in:

Jordan Journal of Pharmaceutical Sciences, 2025, v. 18, n. 2, p. ix

By:

Alabbadi, Ibrahim

Publication type:

Article

Safety concerns associated with BACE1 inhibitors – past, present, and future.

Published in:

Expert Opinion on Drug Safety, 2025, v. 24, n. 7, p. 767, doi. 10.1080/14740338.2025.2467811

By:

Naidu, Aniketh;
Silverglate, Bret;
Silverglate, Mary;
Grossberg, George T.

Publication type:

Article

Recent developments in the utilization of pyridones as privileged scaffolds in drug discovery.

Published in:

Expert Opinion on Drug Discovery, 2025, v. 20, n. 7, p. 873, doi. 10.1080/17460441.2025.2507377

By:

Li, Zheyu;
Ma, Wenbo;
Gu, Linghui;
Xie, Jiayuan;
Yang, Kui;
Lin, Shibo

Publication type:

Article

Role of PE family of proteins in mycobacterial virulence: Potential on anti-TB vaccine and drug design.

Published in:

International Reviews of Immunology, 2025, v. 44, n. 4, p. 213, doi. 10.1080/08830185.2025.2455161

By:

Dahiya, Priyanka;
Bisht, Manoj Kumar;
Mukhopadhyay, Sangita

Publication type:

Article

Unlocking the potential of tumor-targeting peptides in precision oncology.

Published in:

Oncology Research, 2025, v. 33, n. 7, p. 1547, doi. 10.32604/or.2025.062197

By:

REHMAN, HAFIZ MUHAMMAD;
AHMAD, SIDRA;
SARWAR, AZEEM;
BASHIR, HAMID

Publication type:

Article

Structural insights into full‐length human fascin1: a target for cancer treatment.

Published in:

Acta Crystallographica: Section F, Structural Biology Communications, 2025, v. 81, n. 7, p. 319, doi. 10.1107/S2053230X25005254

By:

Giraldo-Ruiz, Lucía;
Quereda-Moraleda, Isabel;
Grieco, Alice;
Ruiz-Sanz, Javier;
Luque, Irene;
Martin-Garcia, Jose Manuel

Publication type:

Article

Mannigfaltiges Molecular Modelling in Erlangen.

Published in:

Nachrichten aus der Chemie, 2025, v. 73, n. 7, p. 81, doi. 10.1002/nadc.20254151706

By:

Horn, Anselm

Publication type:

Article

Improving Ex Vivo Nasal Mucosa Experimental Design for Drug Permeability Assessments: Correcting Mucosal Thickness Interference and Reevaluating Fluorescein Sodium as an Integrity Marker for Chemically Induced Mucosal Injury.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 889, doi. 10.3390/ph18060889

By:

Zhao, Shengnan;
Zuo, Jieyu;
Mallillin III, Marlon C.;
Tang, Ruikun;
Doschak, Michael R.;
Davies, Neal M.;
Löbenberg, Raimar

Publication type:

Article

On the Symmetry and Domination Integrity of Some Bidegreed Graphs.

Published in:

Symmetry (20738994), 2025, v. 17, n. 6, p. 953, doi. 10.3390/sym17060953

By:

Ganesan, Balaraman;
Raman, Sundareswaran

Publication type:

Article

Insulin delegation and other strategies to reduce the load on stretched services.

Published in:

Journal of Diabetes Nursing, 2021, v. 25, n. 5, p. 1

By:

Down, Su

Publication type:

Article

Sequencing parasite populations.

Published in:

Nature Reviews Microbiology, 2012, v. 10, n. 2, p. 85, doi. 10.1038/nrmicro2738

By:

Sanchez-Flores, Alejandro

Publication type:

Article

Viral shape-shifting: norovirus evasion of the human immune system.

Published in:

Nature Reviews Microbiology, 2010, v. 8, n. 3, p. 231, doi. 10.1038/nrmicro2296

By:

Donaldson, Eric F.;
Lindesmith, Lisa C.;
LoBue, Anna D.;
Baric, Ralph S.

Publication type:

Article

INDEPENDENT DRUG TESTING TO ENSURE DRUG SAFETY AND EFFICACY.

Published in:

Journal of Health Care Law & Policy, 2015, v. 18, n. 1, p. 45

By:

RODWIN, MARC A.

Publication type:

Article

Spadin, a Sortilin-Derived Peptide, Targeting Rodent TREK-1 Channels: A New Concept in the Antidepressant Drug Design.

Published in:

PLoS Biology, 2010, v. 8, n. 4, p. 1, doi. 10.1371/journal.pbio.1000355

By:

Mazella, Jean;
Pétrault, Olivier;
Lucas, Guillaume;
Deval, Emmanuel;
Béraud-Dufour, Sophie;
Gandin, Carine;
El-Yacoubi, Malika;
Widmann, Catherine;
Guyon, Alice;
Chevet, Eric;
Taouji, Said;
Conductier, Grégory;
Corinus, Alain;
Coppola, Thierry;
Gobbi, Gabriella;
Nahon, Jean-Louis;
Heurteaux, Catherine;
Borsotto, Marc

Publication type:

Article

Translating DNA into Synthetic Molecules.

Published in:

PLoS Biology, 2004, v. 2, n. 7, p. 1, doi. 10.1371/journal.pbio.0020223

By:

Liu, David R

Publication type:

Article

How do gynecologists face to social problems among women cancer survivors?

Published in:

Journal of Obstetrics & Gynaecology Research, 2021, v. 47, n. 5, p. 1651, doi. 10.1111/jog.14703

By:

Endo, Motoki

Publication type:

Article

Establishment of a patient‐derived xenograft model and cell line of malignant transformation of mature cystic teratoma of the ovary.

Published in:

Journal of Obstetrics & Gynaecology Research, 2021, v. 47, n. 2, p. 713, doi. 10.1111/jog.14596

By:

Tamauchi, Satoshi;
Suzuki, Shiro;
Xuboya, Chang;
Yoshihara, Masato;
Yoshida, Kosuke;
Ikeda, Yoshiki;
Yoshikawa, Nobuhisa;
Kajiyama, Hiroaki;
Kikkawa, Fumitaka

Publication type:

Article

Extended‐release guanfacine improves symptoms in adults with ADHD.

Published in:: Brown University Psychopharmacology Update, 2020, v. 31, n. 8, p. 3, doi. 10.1002/pu.30604
Publication type:: Article

Protecting the Public's Health: Critical Functions of the Section 317 Immunization Program--A Report of the National Vaccine Advisory Committee.

Published in:: Public Health Reports, 2013, v. 128, n. 2, p. 78, doi. 10.1177/003335491312800203
Publication type:: Article

NTU Researchers Make Significant Findings about Protein Architecture.

Published in:: Innovation, 2011, v. 10, n. 1, p. 75
Publication type:: Article

Stimuli-Responsive Materials for Controlled Release of Theranostic Agents.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 27, p. 4206, doi. 10.1002/adfm.201400279

By:

Wang, Yucai;
Shim, Min Suk;
Levinson, Nathanael S.;
Sung, Hsing‐Wen;
Xia, Younan

Publication type:

Article

Updating Corneofungimetry: A Bioassay Exploring Dermatomycoses and Antifungal Susceptibility.

Published in:

Mycopathologia, 2010, v. 169, n. 1, p. 27

By:

Gérald Piérard;
Claudine Piérard-Franchimont;
Pascale Quatresooz

Publication type:

Article

Many are called, few are chosen: the role of science in drug development decisions.

Published in:

Journal of Technology Transfer, 2024, v. 49, n. 2, p. 492, doi. 10.1007/s10961-022-09982-6

By:

Colen, Linde;
Belderbos, René;
Kelchtermans, Stijn;
Leten, Bart

Publication type:

Article

Phase I trial of verubulin (MPC-6827) plus carboplatin in patients with relapsed glioblastoma multiforme.

Published in:

Journal of Neuro-Oncology, 2012, v. 110, n. 2, p. 257, doi. 10.1007/s11060-012-0964-7

By:

Grossmann, Kenneth;
Colman, Howard;
Akerley, Wallace;
Glantz, Michael;
Matsuoko, Yuko;
Beelen, Andrew;
Yu, Margaret;
Groot, John;
Aiken, Robert;
Olsen, Jeffery;
Evans, Brent;
Jensen, Randy

Publication type:

Article

Methodological issues in designing and reporting health-related quality of life in cancer clinical trials: the challenge of brain cancer studies.

Published in:

Journal of Neuro-Oncology, 2012, v. 108, n. 2, p. 221, doi. 10.1007/s11060-012-0819-2

By:

Efficace, Fabio;
Taphoorn, Martin

Publication type:

Article