Works matching DE "VIRTUAL high-throughput screening (Drug development)"

Results: 493

Multitarget Design of Steroidal Inhibitors Against Hormone-Dependent Breast Cancer: An Integrated In Silico Approach.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 15, p. 7477, doi. 10.3390/ijms26157477

By:

Rodríguez-Macías, Juan;
Saurith-Coronell, Oscar;
Vargas-Echeverria, Carlos;
Delgado, Daniel Insuasty;
Márquez Brazón, Edgar A.;
De Aguas, Ricardo Gutiérrez;
Mora, José R.;
Paz, José L.;
Marrero-Ponce, Yovanni

Publication type:

Article

Insight into the in Silico Structural, Physicochemical, Pharmacokinetic and Toxicological Properties of Antibacterially Active Viniferins and Viniferin-Based Compounds as Derivatives of Resveratrol Containing a (2,3-Dihydro)benzo[ b ]furan Privileged Scaffold

Published in:

Applied Sciences (2076-3417), 2025, v. 15, n. 15, p. 8350, doi. 10.3390/app15158350

By:

Nádaská, Dominika;
Malík, Ivan

Publication type:

Article

Advances in in silico drug discovery for rabies virus: Innovations in ligand identification and therapeutic mechanisms (Review).

Published in:

World Academy of Sciences Journal, 2025, v. 7, n. 5, p. 1, doi. 10.3892/wasj.2025.378

By:

RANGARAJ, RAKSHANA;
SUNKAR, SWETHA

Publication type:

Article

MAPPING THE RESEARCH LANDSCAPE OF NATURAL COMPOUNDS FOR TUBERCULOSIS TREATMENT: A BIBLIOMETRIC APPROACH.

Published in:

Jurnal Locus: Penelitian dan Pengabdian, 2025, v. 4, n. 5, p. 1824, doi. 10.58344/locus.v4i5.3981

By:

Hakam, Abdul;
Susilaningsih, Neni;
Mexitalia, Maria;
Susanto, Hardhono;
Syarofil Anam, Moh.

Publication type:

Article

DESIGN OF NEW SHORT CHAIN PORPHYRIN DERIVATIVES WITH LIQUID CRYSTAL PROPERTIES, MOLECULAR DOCKING AND ANTIBACTERIAL STUDIES.

Published in:

Oxidation Communications, 2025, v. 48, n. 2, p. 519

By:

MAYOF, SATAR JUBAIR;
SALIH, HANAA KAAIN

Publication type:

Article

In Silico identification and modelling of FDA-approved drugs targeting T-type calcium channels.

Published in:

PLoS ONE, 2025, v. 20, n. 8, p. 1, doi. 10.1371/journal.pone.0327386

By:

Fong, Pedro;
Garcia, Susana Roman;
Stefan, Melanie I.;
Sterratt, David C.

Publication type:

Article

Virtual Screening of Acetylcholinesterase Inhibitors and Modeling of the Web Service of PAChE.

Published in:

Journal of Computational Biophysics & Chemistry, 2026, v. 25, n. 5, p. 819, doi. 10.1142/S273741652550070X

By:

Zhai, Jihang;
Chen, Juyuan;
Zhang, Zhiyang;
Zhao, Yuan

Publication type:

Article

Prognostic Biomarkers and Virtual Drug Targets for Endometrial Cancer: A Comprehensive Analysis of TCGA Database and Molecular Docking.

Published in:

Journal of Computational Biophysics & Chemistry, 2026, v. 25, n. 5, p. 703, doi. 10.1142/S2737416525500644

By:

Zhao, Yuan;
Luo, Zhengyong;
Wu, Qili;
Yang, Haitao;
Wu, Siyu;
Xiong, Dun

Publication type:

Article

Exploring The Potential of Momordica charantia L. as a Natural Therapeutic Agent for Osteoarthritis: In-Silico Analysis of ADAMTS-5 and Binding Potential Assessment.

Published in:

Jordan Journal of Biological Sciences, 2025, v. 18, n. 2, p. 357, doi. 10.54319/jjbs/180216

By:

Akintoye, Olabode Oluwadare;
Ajibare, Ayodeji Johnson;
Owolabi, Blessing Tolulope;
Taylor, Olayinka Alfred;
Olaniyi, Kehinde Samuel

Publication type:

Article

Exploration of Quinolone Amides as Promising Candidates for the Treatment of Human African Trypanosomiasis: In Silico Virtual Screening and Molecular Docking.

Published in:

Russian Journal of General Chemistry, 2025, v. 95, n. 7, p. 1817, doi. 10.1134/S1070363225602509

By:

El-Mrabet, A.;
Diane, A.;
Haoudi, A.;
Kandri-Rodi, Y.;
Mazzah, A.

Publication type:

Article

Computational screening identifies selective aldose reductase inhibitors with strong efficacy and limited off target interactions.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-12859-x

By:

Rojas, Jicli Jose;
Pestana-Nobles, Roberto;
Pacheco-Londono, Leonardo C.;
Utria-Munive, Jesús;
Galan-Freyle, Nataly J.

Publication type:

Article

Computational screening identifies selective aldose reductase inhibitors with strong efficacy and limited off target interactions.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-12859-x

By:

Rojas, Jicli Jose;
Pestana-Nobles, Roberto;
Pacheco-Londono, Leonardo C.;
Utria-Munive, Jesús;
Galan-Freyle, Nataly J.

Publication type:

Article

Computational analysis and molecular dynamics of natural anthelmintic compounds from Algerian herbal sources.

Published in:

Notulae Scientia Biologicae, 2025, v. 17, n. 2, p. 1, doi. 10.55779/nsb17212183

By:

BOUDOU, Farouk;
BELAKREDAR, Amal;
BERKANE, Alaeddine;
RASHEED, Mohammed

Publication type:

Article

Identification of Novel Scaffolds Against GSK-3β for Targeting Alzheimer's Disease Through Molecular Modeling Techniques.

Published in:

Cellular & Molecular Neurobiology, 2025, v. 45, n. 1, p. 1, doi. 10.1007/s10571-025-01568-8

By:

Haque, Shafiul;
Mathkor, Darin M.;
Wahid, Mohd;
Suri, Harshika;
Ahmad, Faraz

Publication type:

Article

Indian medicinal phytocompounds for targeting apoptosis and high-penetrance genes in triple-negative breast cancer: an in-silico exploration.

Published in:

BMC Molecular & Cell Biology, 2025, v. 26, n. 1, p. 1, doi. 10.1186/s12860-025-00548-6

By:

Kumari, Reshmi;
Banerjee, Satarupa

Publication type:

Article

In-silico guided identification and in-vitro studies of potential FFAR4 agonists for type 2 diabetes mellitus therapy.

Published in:

Expert Opinion on Drug Discovery, 2025, v. 20, n. 8, p. 1075, doi. 10.1080/17460441.2025.2522896

By:

Jhinjharia, Divya;
Juneja, Pinky;
Srivastava, Gaurava;
Lokhande, Kiran Bharat;
Sharma, Aarti;
Rathore, Jitendra Singh;
Kaur, Savneet;
Sahi, Shakti

Publication type:

Article

Establishment of THTT derivatives as potential antileishmanial and anti-inflammatory agents through in vitro and in silico investigations.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-12084-6

By:

Sarwar, Sarah;
Masood, Rehana;
Khan, Huma;
Ali, Haleema;
Hassan, Said;
Ahmad, Ajaz;
Shah, Syed Sikandar;
Khan, Naveed;
Khan, Rasool;
Soonmin, Ho;
Ullah, Nadeem;
Ullah, Nazif

Publication type:

Article

Design, antiproliferative potency, and in silico studies of novel 5-methylfuran-3-yl)thio)-3-phenylquinazolin-4(3H)-one based derivatives as potential EGFR inhibitors.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-12140-1

By:

Soliman, Sara M.;
Abdel-Rahman, Adel A.-H.;
Nossier, Eman S.;
Hussein, Modather F.;
Sabry, Amr;
El-Hema, Hagar S.

Publication type:

Article

Structure-based virtual screening, molecular docking, and MD simulation studies: An in-silico approach for identifying potential MBL inhibitors.

Published in:

PLoS ONE, 2025, v. 20, n. 7, p. 1, doi. 10.1371/journal.pone.0324836

By:

Noumi, Emira;
Snoussi, Mejdi;
Bouali, Nouha;
Alshammari, Mamdouh M.;
Altayb, Hisham N.;
Afzal, Muhammad;
De Feo, Vincenzo

Publication type:

Article

Identification of Novel Competitive Antagonists for Histamine H1 Receptor in Malaysian Kelulut Honey.

Published in:

Pertanika Journal of Tropical Agricultural Science, 2025, v. 48, n. 4, p. 1119, doi. 10.47836/pjtas.48.4.04

By:

Wei Feng Tan;
Raihana Edros;
RuiHai Dong

Publication type:

Article

In silico Exploration of Gmelina asiatica for Multitarget Neuroprotection in Alzheimer's Disease.

Published in:

Pharmacognosy Research, 2025, v. 17, n. 1, p. 115, doi. 10.5530/pres.20251950

By:

Andarghiske, Komal Rajesh;
Bhanukiran, Kancharla;
Ksirri, Rasha;
Hemalatha, Siva

Publication type:

Article

Computational Drug Design Approaches for the Identification of Novel Antidiabetic Compounds from Natural Resources through Molecular Docking, ADMET, and Toxicological Studies.

Published in:

Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 1057, doi. 10.1007/s12013-024-01540-1

By:

Akter, Bakul;
Uddin, Md. Sohorab;
Islam, Mohammad Rashedul;
Ahamed, Kutub Uddin;
Aktar, Most. Nazmin;
Hossain, Mohammed Kamrul;
Salamatullah, Ahmad Mohammad;
Bourhia, Mouhammed

Publication type:

Article

Molecular Modeling Studies of Similar Molecules to Selective Estrogen Receptor Degrader Elacestrant as Inhibitors of SARS-COV-2.

Published in:

Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 741, doi. 10.1007/s12013-024-01506-3

By:

Omotoso, Oluwadamilare. D.;
Joshua, Funsho Oyetunde;
Oyebamiji, Abel Kolawole;
Ebenezer, Oluwakemi

Publication type:

Article

Exploring novel inhibitors for Babesia bigemina lactate dehydrogenase: a computational structural biology perspective.

Published in:

Parasitology Research, 2025, v. 124, n. 1, p. 1, doi. 10.1007/s00436-024-08433-5

By:

Bostancioglu, Safiye Merve;
Mutlu, Ozal

Publication type:

Article

Computational Strategies in Anticancer Drug Discovery: Virtual Screening of Protein cess Kinase Inhibitors.

Published in:

Frontiers in Health Informatics, 2024, v. 13, n. 8, p. 5085

By:

Ali, Zainab Munawar;
Sarangdevot, Yuvraj Singh

Publication type:

Article

Computational ADMET Profiling and Docking Study of N-Substituted Quinoline Hydrazone Derivatives.

Published in:

Frontiers in Health Informatics, 2024, v. 13, n. 5, p. 14

By:

Jangade, Nilesh M.;
Charde, Manoj S.

Publication type:

Article

The anti-pathogenic activity and DNA gyrase inhibition of freshwater crabs (Barytelphusa cunicularis) are related to their structure-activity relationship.

Published in:

Bioorganic & Medicinal Chemistry Reports, 2024, v. 7, n. 2, p. 20, doi. 10.25135/bmcr.34.2405.3223

By:

Chavan, Sanjay;
Beldar, Anil G.;
More, Rekha B.

Publication type:

Article

Graph neural networks are promising for phenotypic virtual screening on cancer cell lines.

Published in:

Biology Methods & Protocols, 2024, v. 9, n. 1, p. 1, doi. 10.1093/biomethods/bpae065

By:

Vishwakarma, Sachin;
Hernandez-Hernandez, Saiveth;
Ballester, Pedro J

Publication type:

Article

Discovery of Novel Natural Inhibitors of H5N1 Neuraminidase Using Integrated Molecular Modeling and ADMET Prediction.

Published in:

Bioengineering (Basel), 2025, v. 12, n. 6, p. 622, doi. 10.3390/bioengineering12060622

By:

Zekri, Afaf;
Ouassaf, Mebarka;
Khan, Shafi Ullah;
Rengasamy, Kannan R. R.;
Alhatlani, Bader Y.

Publication type:

Article

Identification of CD36 as a contributor in inflammatory response of rheumatoid arthritis and screening of feasible bioactive drugs targeting it.

Published in:

Hereditas, 2025, v. 162, n. 1, p. 1, doi. 10.1186/s41065-025-00450-3

By:

Xuan, Dan;
Wang, Xiaowan;
Feng, Dandan;
Wang, Li;
Xia, Yonghui

Publication type:

Article

Small Molecule based Drug Discovery using Machine Learning.

Published in:

Grenze International Journal of Engineering & Technology (GIJET), 2025, v. 11, n. Part1, p. 762

By:

Patel, Vasukumar;
Sonawani, Shilpa

Publication type:

Article

Virtual Screening of Withnaolides as Potential Drug Candidate for Inhibiting Human Adenovirus 2 Protease: An In-Silico Study.

Published in:

Grenze International Journal of Engineering & Technology (GIJET), 2024, v. 10, n. 2,Part 5, p. 6050

By:

Raj, Abhishek;
Alam, Taneem;
Bharadvaja, Navneeta

Publication type:

Article

Molecular docking-based virtual screening and computational investigations of biomolecules (curcumin analogs) as potential lead inhibitors for SARS-CoV-2 papain-like protease.

Published in:

Pharmacia (0428-0296), 2024, v. 71, n. 1, p. 1, doi. 10.3897/pharmacia.71.e123948

By:

Fakih, Taufik Muhammad;
Ritmaleni;
Zainul, Rahadian;
Muchtaridi, Muchtaridi

Publication type:

Article

In silico and in vitro screening of pyrrolebased Hydrazide-Hydrazones as novel acetylcholinesterase inhibitors.

Published in:

Pharmacia (0428-0296), 2024, v. 71, n. 1, p. 1, doi. 10.3897/pharmacia.71.e114120

By:

Mateev, Emilio;
Irfan, Ali;
Mateeva, Alexandrina;
Kondeva-Burdina, Magdalena;
Georgieva, Maya;
Zlatkov, Alexander

Publication type:

Article

The design and virtual screening of thiourea derivatives as a Sirtuin-1 inhibitor.

Published in:

Pharmacia (0428-0296), 2023, v. 70, n. 4, p. 1335, doi. 10.3897/pharmacia.70.e108012

By:

Ruswanto, Ruswanto;
Mardianingrum, Richa;
Septian, Ade Dwi;
Yanuar, Arry

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

Cepharanthine Inhibits Fusarium solani via Oxidative Stress and CFEM Domain-Containing Protein Targeting.

Published in:

Microorganisms, 2025, v. 13, n. 6, p. 1423, doi. 10.3390/microorganisms13061423

By:

Wang, Yuqing;
Yang, Zenghui;
Xue, Jingwen;
Wang, Yitong;
Li, Haibo;
Wu, Zhihong;
Gao, Yizhou

Publication type:

Article

Toward Mycobacterium tuberculosis Virulence Inhibition: Beyond Cell Wall.

Published in:

Microorganisms, 2025, v. 13, n. 1, p. 21, doi. 10.3390/microorganisms13010021

By:

Kotliarova, Maria S.;
Shumkov, Mikhail S.;
Goncharenko, Anna V.

Publication type:

Article

Potential therapeutic compounds against hypercholesterolemia: an in-silico analysis.

Published in:

Khyber Medical University Journal, 2025, v. 17, n. 2, p. 213, doi. 10.35845/kmuj.2025.23603

By:

Tahir, Sara;
Khan, Madeeha;
Khan, Azam Shareef Hizbullah;
Jabeen, Ishrat;
Aziz, Ubair;
Ain, Quratul;
Khan, Mohammad Iqbal;
Sadiq, Fouzia

Publication type:

Article

Statine-based peptidomimetics as SARS-CoV-2 Papain-like protease inhibitors: in Silico and in vitro studies.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-11599-2

By:

Pimentel, Raiane Dandara Pereira;
Camargo, Priscila Goes;
de A. Azevedo, Pedro Henrique R.;
Constant, Larissa Esteves Carvalho;
da Silva Costa, Stephany;
Allonso, Diego;
Rodrigues, Carlos Rangel;
Albuquerque, Magaly Girão;
Dias, Luiza R. S.;
Muri, Estela Maris F.;
da Silva Lima, Camilo Henrique

Publication type:

Article

An in silico to in vivo approach identifies retinoid-X receptor activating tert-butylphenols used in food contact materials.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-09244-z

By:

Mengeling, Brenda J.;
Ettayapuram Ramaprasad, Azhagiya Singam;
Smith, Martyn T.;
Turkieh, Dania;
Kleinstreuer, Nicole C.;
Mansouri, Kamel;
Durkin, Kathleen A.;
La Merrill, Michele A.;
Furlow, J. David

Publication type:

Article

Subtractive proteomics and molecular docking identify therapeutic targets and drug candidates in drug resistant Klebsiella Michiganensis THO-011.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-08107-x

By:

Alanzi, Abdullah R.;
Alanazi, Ahmad Z.;
Alhazzani, Khalid;
Abbas, Munawar

Publication type:

Article

In-silico drug repositioning studies of Candida albicans Nitrogen permease reactivator 1 (Npr1) kinase.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-08148-2

By:

Das, Sanjib;
Bagchi, Arka;
Bera, Analava;
Biswas, Arunima;
Roy, Analabha;
Ganguly, Rik;
Mondal, Amalesh;
Chattopadhyay, Deepanjan;
Mondal, Paromita Saha;
Mondal, Tanushree;
Samanta, Subhasree;
Goswami, Achintya Mohan;
Saha, Tanima

Publication type:

Article

Identification of non-charged 7.44 analogs interacting with the NHR2 domain of RUNX1-ETO with improved antiproliferative effect in RUNX-ETO positive cells.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-02422-z

By:

Gopalswamy, Mohanraj;
Bickel, David;
Dienstbier, Niklas;
Tu, Jia-Wey;
Vogt, Melina;
Schott-Verdugo, Stephan;
Bhatia, Sanil;
Etzkorn, Manuel;
Gohlke, Holger

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

Comprehensive computational strategies for multi-target drug discovery in inflammatory bowel disease utilizing bioactive compounds.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-98771-w

By:

Mansouri, Pardis;
Mansouri, Pegah;
Najafipour, Sohrab;
Kouhpayeh, Seyed Amin;
Farjadfar, Akbar;
Behmard, Esmaeil

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

Identification of novel TMEM16A blockers through integrated virtual screening, molecular dynamics, and experimental studies.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-99751-w

By:

Sangkhawasi, Mattanun;
Pitaktrakul, Wichuda;
Khumjiang, Rungtiwa;
Shigeta, Yasuteru;
Muanprasat, Chatchai;
Hengphasatporn, Kowit;
Rungrotmongkol, Thanyada

Publication type:

Article