Works matching DE "PROTEIN-ligand interactions"

Results: 1300

Editorial for Special Issue 'Engineering and Characterisation of Novel Nanomedicine Formulations, 2nd Edition'.

Published in:

2025

By:

Fernández-García, Raquel;
Bolás-Fernández, Francisco;
Fraguas-Sánchez, Ana Isabel

Publication type:

Editorial

Prognostic Modeling of Deleterious IDUA Mutations L238Q and P385R in Hurler Syndrome Through Molecular Dynamics Simulations.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 922, doi. 10.3390/ph18060922

By:

Priya Nanda Kumar, Madhana;
Dharsini Selvamani, Esakki;
Pai Panemangalore, Archana;
Kumar Nanda Kumar, Sidharth;
Vasudevan, Vasundra;
Ramasamy, Magesh

Publication type:

Article

Exploring Brazilian Green Propolis Phytochemicals in the Search for Potential Inhibitors of B-Raf 600 E Enzyme: A Theoretical Approach.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 902, doi. 10.3390/ph18060902

By:

de Souza, Garcia Ferreira;
Santana, Airis Farias;
Antunes, Fernanda Sanches Kuhl;
Cogo, Ramon Martins;
Pereira, Matheus Dornellas;
Rando, Daniela Gonçales Galasse;
Gonçalves, Carolina Passarelli

Publication type:

Article

DFT and Molecular Docking Study of HA-Conjugated SWCNTs for CD44-Targeted Delivery of Platinum-Based Chemotherapeutics.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 805, doi. 10.3390/ph18060805

By:

Khan, Muhammad Uzair;
Jabeen, Ishrat;
Althagafi, Abdulhamid;
Farooq, Muhammad Umar;
Harb, Moussab;
Arkook, Bassim

Publication type:

Article

Simultaneous Detection of Diverse Glycoligand-Receptor Recognitions Using a Single-Excitation, Dual-Emission Graphene Composite.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 23, p. 3483, doi. 10.1002/adfm.201500448

By:

Ji, Ding‐Kun;
Chen, Guo‐Rong;
He, Xiao‐Peng;
Tian, He

Publication type:

Article

Bacteriophages immobilized on electrospun cellulose microfibers by non-specific adsorption, protein-ligand binding, and electrostatic interactions.

Published in:

Cellulose, 2017, v. 24, n. 10, p. 4581, doi. 10.1007/s10570-017-1442-3

By:

Vonasek, Erica;
Lu, Ping;
Hsieh, You-Lo;
Nitin, Nitin

Publication type:

Article

Choice of ATP Analogues for Biophysical Studies—A Systematic NMR-Based Investigation for the AAA Enzyme p97.

Published in:

Biophysica, 2025, v. 5, n. 1, p. 9, doi. 10.3390/biophysica5010009

By:

Droemer, Maxim A.;
Shein, Mikhail;
Schütz, Anne K.

Publication type:

Article

Modeling the Interaction Between Silver(I) Ion and Proteins with 12-6 Lennard-Jones Potential: A Bottom-Up Parameterization Approach †.

Published in:

Biophysica, 2025, v. 5, n. 1, p. 7, doi. 10.3390/biophysica5010007

By:

Manciocchi, Luca;
Bianchi, Alexandre;
Mazan, Valérie;
Potapov, Mark;
Fromm, Katharina M.;
Spichty, Martin

Publication type:

Article

Gibbs Free Energy and Enthalpy–Entropy Compensation in Protein Folding.

Published in:

Biophysica, 2025, v. 5, n. 1, p. 2, doi. 10.3390/biophysica5010002

By:

Benítez, María J.;
Jiménez, Juan S.

Publication type:

Article

Gibbs Free Energy and Enthalpy–Entropy Compensation in Protein–Ligand Interactions.

Published in:

Biophysica, 2024, v. 4, n. 2, p. 298, doi. 10.3390/biophysica4020021

By:

Jiménez, Juan S.;
Benítez, María J.

Publication type:

Article

Author Index Volume 24 (2025).

Published in:: Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 10, p. 1457, doi. 10.1142/S2737416525990017
Publication type:: Article

GC-MS Analysis, Molecular Docking, Dynamics and ADMET Profiling of Algerian Origanum vulgare Essential Oil Compounds as Potential COVID-19 Inhibitors.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 8, p. 1009, doi. 10.1142/S2737416525500073

By:

Mouada, Hanane;
Stiti, Mohamed Zakaria;
Zafar, Imran;
Boutarfaia, Amira;
Djellaili, Lamia;
Berregouba, Fatma Lylia;
Aissani, Sana

Publication type:

Article

Structural Insights and Drug Repurposing of FDA-Approved Molecules against Human Agmatinase in Cancer Therapy.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 6, p. 767, doi. 10.1142/S2737416524500820

By:

Khan, Zeeshan;
Ikram, Saima;
Ahmad, Jamshaid;
Ur Rehman, Irshad;
Ahsan, Hina;
Ullah, Amin;
Alshaya, Dalal Sulaiman;
Fayad, Eman;
Hassan, Hesham M.;
Eldeen, Muhammad Alaa

Publication type:

Article

Gen-AI Methods, Molecular Docking and Molecular Dynamics Simulations for Identification of Novel Inhibitors of MmPL3 Transporter of Mycobacterium tuberculosis.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 4, p. 471, doi. 10.1142/S2737416524500674

By:

Pawar, Atul;
Almutairi, Tahani Mazyad;
Shinde, Omkar;
Chikhale, Rupesh

Publication type:

Article

Network Analysis and In Silico Molecular Modeling of Bioactive Compounds from Sida cordifolia Against NMDA Receptor.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 3, p. 307, doi. 10.1142/S273741652341003X

By:

Murali, Cibe Chakaravarthy;
Kunjiappan, Selvaraj;
Murugesan, Sankaranarayanan;
Pandian, Sureshbabu Ram Kumar;
Kathiresan, Thandavarayan;
Sundar, Krishnan

Publication type:

Article

In Silico Studies of (Z)-3-(2-Chloro-4-Nitrophenyl)-5-(4-Nitrobenzylidene)-2-Thioxothiazolidin-4-One Derivatives as PPAR-γ Agonist: Design, Molecular Docking, MM-GBSA Assay, Toxicity Predictions, DFT Calculations and MD Simulation Studies.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 1, p. 117, doi. 10.1142/S2737416523500540

By:

Srinivasa, Mahendra Gowdru;
Shivakumar;
Kumar, D. Udaya;
Mehta, Chetan Hasmukh;
Nayak, Usha Yogendra;
Revanasiddappa, B. C.

Publication type:

Article

A Comprehensive Analysis of Human CYP3A4 Crystal Structures as a Potential Tool for Molecular Docking-Based Site of Metabolism and Enzyme Inhibition Studies.

Published in:

Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 3, p. 259, doi. 10.1142/S2737416522300012

By:

Ridhwan, Mohamad Jemain Mohamad;
Bakar, Syahrul Imran Abu;
Latip, Normala Abd;
Ghani, Nurunajah Ab;
Ismail, Nor Hadiani

Publication type:

Article

Virtual drug screening study to discover novel ERAP1 allosteric site inhibitors for the treatment of ankylosing spondylitis (AS).

Published in:

Journal of Research in Pharmacy, 2025, v. 29, n. 2, p. 530, doi. 10.12991/jrespharm.1661031

By:

PORTAKAL, Hüseyin Saygın;
ALP, Beste;
AKYOL, Mertcan

Publication type:

Article

IN VITRO AND IN SILICO EVALUATION OF THE ANTIVIRAL POTENTIAL OF EUCALYPTUS ESSENTIAL OILS.

Published in:

Journal of Research in Pharmacy, 2023, v. 27, p. 21, doi. 10.29228/jrp.578

By:

AK-SAKALLI, Ezgi;
KARADAĞ, Ayşe Esra;
TERALI, Kerem;
ÇELİK, İsmail;
KOŞAR, Müberra;
DEMİRCİ, Fatih

Publication type:

Article

Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors.

Published in:

Journal of Research in Pharmacy, 2023, v. 27, n. 4, p. 1366, doi. 10.29228/jrp.424

By:

KARAMAN MAYACK, Berin;
ALAYOUBI, Muhammed Moyasar

Publication type:

Article

Viral fusion proteins of classes II and III recognize and reorganize complex biological membranes.

Published in:

Communications Biology, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42003-025-08040-9

By:

Poojari, Chetan S.;
Bommer, Tobias;
Hub, Jochen S.

Publication type:

Article

Clustered peptide regulating the multivalent interaction between RANK and TRAF6 inhibits osteoclastogenesis by fine-tuning signals.

Published in:

Communications Biology, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42003-025-08047-2

By:

Anzai, Masataka;
Watanabe-Takahashi, Miho;
Kawabata, Hiroshi;
Masuda, Yuri;
Ikegami, Aoi;
Okuda, Yuta;
Waku, Tsuyoshi;
Sakurai, Hiroaki;
Nishikawa, Keizo;
Inoue, Jun-ichiro;
Nishikawa, Kiyotaka

Publication type:

Article

计算机模拟筛选坛紫菜中新型冠状病毒主蛋白酶抑制肽.

Published in:

Modern Food Science & Technology, 2025, v. 41, n. 5, p. 89, doi. 10.13982/j.mfst.1673-9078.2025.5.0350

By:

曾巧辉;
周妙珊;
区灿盛;
邓森荣;
林妙銮;
彭名军;
王敬敬

Publication type:

Article

Towards practical and massively parallel quantum computing emulation for quantum chemistry.

Published in:

NPJ Quantum Information, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41534-023-00696-7

By:

Shang, Honghui;
Fan, Yi;
Shen, Li;
Guo, Chu;
Liu, Jie;
Duan, Xiaohui;
Li, Fang;
Li, Zhenyu

Publication type:

Article

The thermodynamics of guest complexation to octa-acid and tetra-endo-methyl octa-acid: reference data for the sixth statistical assessment of modeling of proteins and ligands (SAMPL6).

Published in:

Supramolecular Chemistry, 2019, v. 31, n. 3, p. 184, doi. 10.1080/10610278.2018.1549327

By:

Sullivan, Matthew R.;
Yao, Wei;
Gibb, Bruce C.

Publication type:

Article

Investigation of the Interaction of Monoamine Oxidase (MAO) Inhibitor Biscoumarins with Hemoglobin and Albumin Using Multi-Spectroscopic Techniques and Molecular Docking.

Published in:

Analytical Letters, 2025, v. 58, n. 12, p. 2032, doi. 10.1080/00032719.2024.2344071

By:

Mutafoğlu, Bengü Sema;
Meletli, Furkan;
Danış, Özkan

Publication type:

Article

A Comparative Study for Sonic Spray and Electrospray Ionization Methods to Determine Noncovalent Protein–Ligand Interactions.

Published in:

Analytical Letters, 2019, v. 52, n. 16, p. 2620, doi. 10.1080/00032719.2019.1622558

By:

Ozdemir, Abdil;
Gulfen, Mustafa;
Lin, Jung-Lee;
Chen, Chung-Hsuan

Publication type:

Article

Competitive Ligand-Induced Recruitment of Coactivators to Specific PPARα/δ/γ Ligand-Binding Domains Revealed by Dual-Emission FRET and X-Ray Diffraction of Cocrystals.

Published in:

Antioxidants, 2025, v. 14, n. 4, p. 494, doi. 10.3390/antiox14040494

By:

Kamata, Shotaro;
Honda, Akihiro;
Yashiro, Sayaka;
Kaneko, Chihiro;
Komori, Yuna;
Shimamura, Ayumi;
Masuda, Risa;
Oyama, Takuji;
Ishii, Isao

Publication type:

Article

Anti-Melanogenic Activity of Ethanolic Extract from Garcinia atroviridis Fruits Using In Vitro Experiments, Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.

Published in:

Antioxidants, 2024, v. 13, n. 6, p. 713, doi. 10.3390/antiox13060713

By:

Tedasen, Aman;
Chiabchalard, Anchalee;
Tencomnao, Tewin;
Yamasaki, Kenshi;
Majima, Hideyuki J.;
Phongphithakchai, Atthaphong;
Chatatikun, Moragot

Publication type:

Article

Investigating emodin derivatives against SARS-CoV-2 found in medicinal herbs.

Published in:

Kuwait Journal of Science, 2024, v. 51, n. 4, p. 1, doi. 10.1016/j.kjs.2024.100265

By:

Usha, Talambedu;
Hemavathi, Kadabagere Narayanaswamy;
Goyal, Arvind Kumar;
Abhinand, C. S.;
Dhivya, S.;
Cholarajan, A.;
Joshi, Neelu;
Babu, Dinesh;
Middha, Sushil Kumar

Publication type:

Article

Yeni Bir Schiff Bazı Molekülüne in Siliko Tıbbi ve Hesaplamalı Yöntemlerle Bir Bakış.

Published in:

Afyon Kocatepe University Journal of Science & Engineering / Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi, 2023, v. 23, n. 4, p. 883, doi. 10.35414/akufemubid.1237445

By:

ŞAHİN, Songül;
DEGE, Necmi

Publication type:

Article

Plant-Derived Extracellular Vesicles: Investigating Potential Inhibitor of Cyclin A of Colorectal Cancer Through In Silico Molecular Docking Approach.

Published in:

Malaysian Journal of Medicine & Health Sciences, 2024, v. 20, p. 3

By:

Hossain, Md. Sanower;
Roney, Miah;
Shariffuddin, Jun Haslinda;
Ooi, Der Jiun

Publication type:

Article

Investigating the link between microplastic exposure (benzyl butyl phthalate) and neurodegenerative diseases using high-performance computational toxicology.

Published in:

Toxicology Research, 2025, v. 14, n. 1, p. 1, doi. 10.1093/toxres/tfae211

By:

Abdulrahman, Alhamyani

Publication type:

Article

Binding of Selected Ligands to Human Protein Disulfide Isomerase and Microsomal Triglyceride Transfer Protein Complex and the Associated Conformational Changes: A Computational Molecular Modelling Study.

Published in:

ChemistryOpen, 2025, v. 14, n. 4, p. 1, doi. 10.1002/open.202400034

By:

Yang, Yong Xiao;
Li, Peng;
Zhu, Bao Ting

Publication type:

Article

Binding Modes of Xanthine‐Derived Selective Allosteric Site Inhibitors of MTHFD2.

Published in:

ChemistryOpen, 2023, v. 12, n. 5, p. 1, doi. 10.1002/open.202300052

By:

Jha, Vibhu;
Eriksson, Leif A.

Publication type:

Article

Structure of Supramers Formed by the Amphiphile Biotin‐CMG‐DOPE.

Published in:

ChemistryOpen, 2020, v. 9, n. 6, p. 640, doi. 10.1002/open.202000139

By:

Zalygin, Anton;
Solovyeva, Daria;
Vaskan, Ivan;
Henry, Stephen;
Schaefer, Marcel;
Volynsky, Pavel;
Tuzikov, Alexander;
Korchagina, Elena;
Ryzhov, Ivan;
Nizovtsev, Alexey;
Mochalov, Konstantin;
Efremov, Roman;
Shtykova, Eleonora;
Oleinikov, Vladimir;
Bovin, Nicolai

Publication type:

Article

'Rules of Engagement' of Protein-Glycoconjugate Interactions: A Molecular View Achievable by using NMR Spectroscopy and Molecular Modeling.

Published in:

ChemistryOpen, 2016, v. 5, n. 4, p. 274, doi. 10.1002/open.201600024

By:

Marchetti, Roberta;
Perez, Serge;
Arda, Ana;
Imberty, Anne;
JimENez ‐ Barbero, Jesus;
Silipo, Alba;
Molinaro, Antonio

Publication type:

Article

Amebicidal and Antiadhesion Activities of Knema retusa Extract Against Acanthamoeba triangularis T4 Genotype on Contact Lenses and Modeling Simulation of Its Main Compound, E2N, Against Acanthamoeba Beta‐Tubulin.

Published in:

Scientifica, 2025, v. 2025, p. 1, doi. 10.1155/sci5/4311313

By:

Mitsuwan, Watcharapong;
Sama-ae, Imran;
Sangkanu, Suthinee;
Khan, Dhrubo Ahmed;
Biswas, Partha;
Hasan, Md. Nazmul;
Chuprom, Julalak;
Jimoh, Tajudeen O.;
Wiart, Christophe;
Zulkipli, Masyitah Binti;
Abdullah, Nor Hayati;
Pereira, Maria de Lourdes;
Oliveira, Sonia M. Rodrigues;
Saravanabhavan, Shanmuga Sundar;
Wilairatana, Polrat;
Mahboob, Tooba;
Nissapatorn, Veeranoot;
Gorai, Sukhamoy

Publication type:

Article

Advanced modeling of salt-inducible kinase (SIK) inhibitors incorporating protein flexibility through molecular dynamics and cross-docking.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-03699-w

By:

Valdés-Albuernes, Jorge Luis;
Díaz-Pico, Erbio;
Alfaro, Sergio;
Caballero, Julio

Publication type:

Article

Epigallocatechin-3-gallate binds tandem RNA recognition motifs of TDP-43 and inhibits its aggregation.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-02035-6

By:

Morando, Maria Agnese;
D'Alessandro, Vito;
Spinello, Angelo;
Sollazzo, Martina;
Monaca, Elisa;
Sabbatella, Raffaele;
Volpe, Maria Concetta;
Gervaso, Francesca;
Polini, Alessandro;
Mizielinska, Sarah;
Alfano, Caterina

Publication type:

Article

Computational investigation of natural compounds as inhibitors against macrolide-resistant protein using virtual screening, molecular docking and MD simulations.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-97083-3

By:

Alanzi, Abdullah R.;
Alhaidhal, Bayan Abdullah;
Aloatibi, Raghad Mohammad

Publication type:

Article

Computational investigation of natural compounds as inhibitors against macrolide-resistant protein using virtual screening, molecular docking and MD simulations.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-97083-3

By:

Alanzi, Abdullah R.;
Alhaidhal, Bayan Abdullah;
Aloatibi, Raghad Mohammad

Publication type:

Article

Exploring bioactive phytoconstituents as USP21 inhibitors for therapeutic development against cancer.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-94825-1

By:

Anwar, Saleha;
Khan, Mohd Shahnawaz;
Yadav, Dharmendra Kumar;
Shahwan, Moyad;
Shamsi, Anas

Publication type:

Article

Discovery of novel DdlA inhibitors in multidrug-resistant Pseudomonas aeruginosa using virtual screening, molecular docking, and dynamics simulations.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-97698-6

By:

Aldakheel, Fahad M.;
Alduraywish, Shatha A.

Publication type:

Article

Synthesis, characterization and bio-evaluation of novel series of pyrazoline derivatives as potential antifungal agents.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-98645-1

By:

Yadav, Chandra Shekhar;
Krishna, Atul;
Singh, Suriya Pratap;
Kishan, Jai;
Chopra, Sidharth;
Srivastava, Kajal;
Guha, Rajdeep;
Lohani, Minaxi B.;
Ahmad, Varish;
Alghamdi, Anwar A.;
Khan, Abdul Rahman;
Azad, Iqbal

Publication type:

Article

Discovery of Z1362873773: a novel fascin inhibitor from a large chemical library for colorectal cancer.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-96457-x

By:

Rodríguez-Martínez, Alejandro;
Giraldo-Ruiz, Lucía;
Ramos, María C.;
Luque, Irene;
Ribeiro, Diogo;
Postigo-Corrales, Fátima;
Alburquerque-González, Begoña;
Montoro-García, Silvia;
Arroyo-Rodríguez, Ana Belén;
Conesa-Zamora, Pablo;
Hurtado, Ana María;
Luengo-Gil, Ginés;
Pérez-Sánchez, Horacio

Publication type:

Article

Structure-guided screening identified bioactive phytoconstituents Hernandonine and Anolobine as potential inhibitors of dual specificity protein kinase CLK1.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-97753-2

By:

Khan, Sumaiya;
Choudhury, Arunabh;
Mohammad, Taj;
Shamsi, Anas;
Hassan, Md Imtaiyaz;
Islam, Asimul

Publication type:

Article

Bacopa monnieri phytochemicals as promising BACE1 inhibitors for Alzheimer's disease therapy.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-92644-y

By:

Sangeet, Satyam;
Khan, Arshad

Publication type:

Article

Discovery of novel HBV core protein inhibitors by high throughput virtual screening.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-97242-6

By:

Sanchitra, Jahanvi;
Debnath, Abhijit;
Singh, Anil kumar;
Jha, Abhimanyu Kumar;
Singh, Rajesh Kumar

Publication type:

Article

Development of an iridium complex fluorescent probe for FGF21 protein labeling and tracking.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-97470-w

By:

Zhang, Lili;
Du, Shaobo;
Ji, Wangye;
Li, Jianfei;
Ma, Ruilin;
Yan, Dexiang;
Niu, Yuhao;
Zhao, Shuqin;
Ru, Jiaxi;
Gao, Yuan

Publication type:

Article