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

Results: 383

Substituted 1,3,4‐oxadiazole coupled 1,2,3‐triazole derivatives as antiproliferative agents: Design, synthesis, biological evaluation and in silico studies.

Published in:

Journal of the Chinese Chemical Society, 2025, v. 72, n. 6, p. 721, doi. 10.1002/jccs.70025

By:

Gandamalla, Sreenivas;
Mavurapu, Satyanarayana;
Sambaru, Kalyani;
Allaka, Tejeswara Rao

Publication type:

Article

Molecular Docking, Molecular Dynamics Simulation, and Pharmacophore-Based Virtual Screening Unveil Natural Compounds with TIM-3 Inhibitory Activity.

Published in:

Journal of Pharmacy & Bioallied Sciences, 2025, v. 17, p. S1882, doi. 10.4103/jpbs.jpbs_402_25

By:

Alzain, Abdulrahim A.;
Almogaddam, Mohammed A.;
Yousif, Rayan;
Alqarni, Mohammed Hamed;
Foudah, Ahmed I.;
Osman, Wadah;
Elamin, Khaled M.;
Mohamed, Hagar M.;
Moglad, Ehssan;
Ashour, Ahmed;
Samra, Reham M.;
Mohamed, Gamal A.;
Ibrahim, Sabrin R.M.

Publication type:

Article

Crossover operators for molecular graphs with an application to virtual drug screening.

Published in:

Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00958-w

By:

Domschke, Nico;
Schmidt, Bruno J.;
Gatter, Thomas;
Golnik, Richard;
Eisenhuth, Paul;
Liessmann, Fabian;
Meiler, Jens;
Stadler, Peter F.

Publication type:

Article

Integrative Network Pharmacology to Evaluate Bioactive Phytochemicals of Aesculus hippocastanum and Their Multitarget Mechanisms Against Chronic Venous Insufficiency.

Published in:

Scientifica, 2025, v. 2025, p. 1, doi. 10.1155/sci5/6871086

By:

Shokat, Zeeshan;
Sufyan, Muhammad;
Alshammari, Abdulrahman;
Albekairi, Norah A.;
Albekairi, Thamer H.;
Khurshid, Mohsin;
Waqas, Umair;
Ashfaq, Usman Ali;
Gorai, Sukhamoy

Publication type:

Article

Dietary compounds activates sirtuins – a computational modeling approach towards the management of ageing.

Published in:

BMC Biotechnology, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12896-025-00985-3

By:

Besli, Nail;
Kaya, Mazhar T.;
Ercin, Nilufer;
Celik, Ulkan

Publication type:

Article

DTBA-net: Drug-Target Binding Affinity prediction using feature selection in hybrid CNN model.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00605-4

By:

Mishra, Priya;
Vipsita, Swati

Publication type:

Article

Exploring anti-SARS-CoV-2 natural products: dual-viral target inhibition by delphinidin and the anti-coronaviral efficacy of deapio platycodin D.

Published in:

Natural Products & Bioprospecting, 2025, v. 15, n. 1, p. 1, doi. 10.1007/s13659-025-00523-w

By:

Lu, Jiani;
Tang, Yan;
Li, Hongtao;
Tian, Saisai;
Chen, Xixiang;
Song, Xueyue;
Qin, Pengcheng;
Xu, Jianrong;
Zhu, Haiyan;
Ni, Liqiang;
Du, Huarong;
Zhang, Weidong;
Li, Weihua;
Chen, Lili

Publication type:

Article

Exploring Anticancer Potential in Bajakah Tampala by In Silico Virtual Screening.

Published in:

KnE Life Sciences, 2022, p. 111, doi. 10.18502/kls.v7i5.12517

By:

Yuniarti, L.;
Respati, T.;
Tejasari, M.

Publication type:

Article

Why is it so clean under the apple trees: discovery of novel phloretin derivatives as potential herbicidal agents.

Published in:

Pest Management Science, 2025, v. 81, n. 7, p. 3762, doi. 10.1002/ps.8745

By:

Duan, Chun‐Bao;
Hou, Jiayin;
Zhao, Xin‐Ying;
Xu, Hui‐Lin;
Jiang, En‐Yu;
Wang, Nian‐Nian;
Chen, Zhaoxia;
Gao, Jie;
Bian, Qiang;
Chen, Liezhong;
Zhang, Ming‐Zhi;
Zhang, Wei‐Hua;
Hao, Ge‐Fei

Publication type:

Article

Screening and Validation: AI-Aided Discovery of Dipeptidyl Peptidase-4 Inhibitory Peptides from Hydrolyzed Rice Proteins.

Published in:

Foods, 2025, v. 14, n. 11, p. 1916, doi. 10.3390/foods14111916

By:

Cheng, Cheng;
Cui, Huizi;
Yu, Xiangyu;
Li, Wannan

Publication type:

Article

Virtual Screening of Novel Benzothiozinone Derivatives to Predict Potential Inhibitors of Mycobacterium Tuberculosis Kinases 2D-QSAR, Molecular Docking, MM-PBSA Dynamics Simulations, and ADMET Properties.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 11, p. 5129, doi. 10.3390/ijms26115129

By:

Guendouzi, Abdelmadjid;
Belkhiri, Lotfi;
Slimani, Zakaria;
Guendouzi, Abdelkrim;
Moroy, Gautier

Publication type:

Article

Identification of a Non-Retinoid Opsin Ligand Through Pharmacophore-Guided Virtual Screening—A Novel Potential Rhodopsin-Stabilizing Compound.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2328, doi. 10.3390/molecules30112328

By:

Di Stefano, Miriana;
Ghilardi, Maria;
Poles, Clarissa;
Piazza, Lisa;
Demontis, Gian Carlo;
Poli, Giulio;
Tuccinardi, Tiziano;
Macchia, Marco

Publication type:

Article

UMAP-based clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines.

Published in:

Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-01039-8

By:

Guo, Qianrong;
Hernandez-Hernandez, Saiveth;
Ballester, Pedro J.

Publication type:

Article

In Silico Bioprospection of Daniellia oliveri–Based Products as Quorum Sensing Modulators of Escherichia coli SdiA.

Published in:

Biochemistry Research International, 2025, v. 2025, p. 1, doi. 10.1155/bri/7191508

By:

Dweba, Yamkela;
Eleojo Aruwa, Christiana;
Sabiu, Saheed;
Khatra, Harleen

Publication type:

Article

Virtual screening of plant‐derived molecules against zinc‐dependent imipenemases in class B metallo‐β‐lactamases of Acinetobacter baumannii.

Published in:

Biotechnology & Applied Biochemistry, 2025, v. 72, n. 3, p. 664, doi. 10.1002/bab.2688

By:

Gopikrishnan, Mohanraj;
Doss C, George Priya

Publication type:

Article

Machine‐Learning‐Based Design of Metallocene Catalysts for Controlled Olefin Copolymerization.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 32, p. 1, doi. 10.1002/chem.202500316

By:

Kim, Yongjun;
Kim, Yeonjoon;
Kim, Hyeonsu;
Kang, Sungwoo;
Kim, Jaewook;
Lee, Kyunghoon;
Jeong, Wook;
Lee, Won Jong;
Ryu, Ho;
Kim, Kyungwoo;
Kim, Woo Youn

Publication type:

Article

Evaluating computational and experimental approaches in early-stage Alzheimer's drug discovery: a systematic review.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00610-7

By:

Azmal, Mahir;
Paul, Jibon Kumar;
Shohan, Md. Naimul Haque;
Haque, A. N. M. Shah Newaz Been;
Mrinmoy, Mohua;
Talukder, Omar Faruk;
Ghosh, Ajit

Publication type:

Article

Chemical profiling of seaweeds of the Arabian Gulf by liquid chromatography-mass spectrometry and in-silico screening against MPOX.

Published in:

Botanica Marina, 2025, v. 68, n. 3, p. 281, doi. 10.1515/bot-2024-0032

By:

Al-Adilah, Hanan;
Preet, Gagan;
Astakala, Rishi Vachaspathy;
Oluwabusola, Emmanuel T.;
Jaspars, Marcel;
Ebel, Rainer;
Kumari, Puja;
Küpper, Frithjof Christian

Publication type:

Article

Solvation and formal charge corrections to the Piecewise-Linear Potential.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00608-1

By:

Gehlhaar, Daniel K.;
Mermelstein, Daniel J.

Publication type:

Article

KIFC1 inhibition: Exploring the potential of propolis-derived small molecules for targeting cancer progression through in silico analysis.

Published in:

PLoS ONE, 2025, v. 20, n. 6, p. 1, doi. 10.1371/journal.pone.0324678

By:

Azmi, Muhammad Bilal;
Kumari, Simran;
Aquil, Sakina;
Nizami, Urooj;
Sohail, Arisha;
Ahmed, Syed Danish Haseen;
Qureshi, Shamim Akhtar

Publication type:

Article

Identification of potential inhibitors of interleukin-2-inducible T-cell kinase: insights from docking, molecular dynamics, MMPBSA and free energy landscape studies.

Published in:

Amino Acids, 2025, v. 57, n. 1, p. 1, doi. 10.1007/s00726-025-03457-2

By:

Ahmed, Shazia;
Choudhury, Arunabh;
Saeed, Mohammad Umar;
Mohammad, Taj;
Hussain, Afzal;
Alajmi, Mohamed F.;
Yadav, Dharmendra Kumar;
Shamsi, Anas;
Hassan, Md. Imtaiyaz

Publication type:

Article

Erigoster B targeting DECR1 induces ferroptosis of breast cancer cells via promoting phosphatidylcholine/arachidonic acid metabolism.

Published in:

NPJ Precision Oncology, 2025, v. 9, n. 1, p. 1, doi. 10.1038/s41698-025-00945-2

By:

Yang, Zeyu;
Yin, Supeng;
Yi, Ziying;
Li, Yao;
Wu, Shiqi;
Xu, Peng;
Tang, Mi;
Sun, Yiceng;
Qi, Hongyi;
Zhang, Fan;
Chen, Hongdan

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

Strategic Identification of Anti-Cancer Compounds Targeting PARP15 in DNA Repair Pathways for Enhanced Therapeutic Efficacy.

Published in:

Polycyclic Aromatic Compounds, 2025, v. 45, n. 4, p. 580, doi. 10.1080/10406638.2024.2413032

By:

Sharma, Pradeep;
Sharma, Sujata;
Alam, Aftab;
Alqarni, Mohammed H.;
Bhardwaj, Rima;
Singh, Indrakant K.

Publication type:

Article

Pharmacophore Modeling of Janus Kinase Inhibitors: Tools for Drug Discovery and Exposition Prediction.

Published in:

Molecules, 2025, v. 30, n. 10, p. 2183, doi. 10.3390/molecules30102183

By:

Fischer, Florian;
Temml, Veronika;
Schuster, Daniela

Publication type:

Article

Docking-Based Classification of SGLT2 Inhibitors.

Published in:

Molecules, 2025, v. 30, n. 10, p. 2179, doi. 10.3390/molecules30102179

By:

Mazoudji, Ajouan;
Ecker, Gerhard F.

Publication type:

Article

Synthesis, Experimental and Computational Evaluation of SERAAK1 as a 5-HT 2A Receptor Ligand.

Published in:

Molecules, 2025, v. 30, n. 10, p. 2165, doi. 10.3390/molecules30102165

By:

Zięba, Agata;
Kędzierska, Ewa;
Jastrzębski, Michał K.;
Karcz, Tadeusz;
Olejarz-Maciej, Agnieszka;
Sumara, Agata;
Laitinen, Tuomo;
Wróbel, Tomasz M.;
Fornal, Emilia;
Castro, Marián;
Kaczor, Agnieszka A.

Publication type:

Article

Discovery of Potential Scaffolds for Methionine Adenosyltransferase 2A (MAT2A) Inhibitors: Virtual Screening, Synthesis, and Biological Evaluation.

Published in:

Molecules, 2025, v. 30, n. 10, p. 2134, doi. 10.3390/molecules30102134

By:

Qi, Chunchun;
Yu, Xinghui;
Zuo, Siyu;
Han, Pinsheng;
An, Ruonan;
Zhang, Yamin

Publication type:

Article

Discovery, Biological Evaluation and Binding Mode Investigation of Novel Butyrylcholinesterase Inhibitors Through Hybrid Virtual Screening.

Published in:

Molecules, 2025, v. 30, n. 10, p. 2093, doi. 10.3390/molecules30102093

By:

Li, Lizi;
Zhao, Puchen;
Yang, Can;
Yin, Qin;
Wang, Na;
Liu, Yan;
Li, Yanfang

Publication type:

Article

Targeting Drug Resistance in Cancer: Dimethoxycurcumin as a Functional Antioxidant Targeting ABCC3.

Published in:

Antioxidants, 2025, v. 14, n. 5, p. 599, doi. 10.3390/antiox14050599

By:

Nelen, Jochem;
Naponelli, Valeria;
Villalgordo-Soto, José Manuel;
Falasca, Marco;
Pérez-Sánchez, Horacio

Publication type:

Article

Identification of Food-Derived Electrophilic Chalcones as Nrf2 Activators Using Comprehensive Virtual Screening Techniques.

Published in:

Antioxidants, 2025, v. 14, n. 5, p. 546, doi. 10.3390/antiox14050546

By:

Bai, Bingyu;
Tu, Piaohan;
Weng, Jiayi;
Zhang, Yan;
Lin, Quan;
Muskat, Mitchell N.;
Wang, Jie;
Tang, Xue;
Cheng, Xiangrong

Publication type:

Article

Identification of TRPV1-Inhibitory Peptides from Takifugu fasciatus Skin Hydrolysate and Their Skin-Soothing Mechanisms.

Published in:

Marine Drugs, 2025, v. 23, n. 5, p. 196, doi. 10.3390/md23050196

By:

Tang, Haiyan;
Chen, Bei;
Zhang, Dong;
Wu, Ruowen;
Qiao, Kun;
Chen, Kang;
Su, Yongchang;
Cai, Shuilin;
Xu, Min;
Liu, Shuji;
Liu, Zhiyu

Publication type:

Article

Discovery of non-covalent rhinovirus 3Cpro inhibitors by molecular docking, in vitro assays, molecular dynamics simulations and DFT analyses.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1560571

By:

Zhang, Susu;
Zong, Keli;
Ruan, Jiajun;
Liu, Xiaojing;
Zhao, Xu;
Zhang, Youzhi;
Hu, Chun;
Li, Xingzhou

Publication type:

Article

Flunarizine as a potential repurposed drug for the serotonin transporter inhibition: an integrated approach for therapeutic development against major depressive disorder.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1599297

By:

Elasbali, Abdelbaset Mohamed;
Ali, Ahmed S.;
Mohammad, Taj;
Adnan, Mohd;
Shamsi, Anas;
Hassan, Md. Imtaiyaz

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

Repositioning FDA-Approved Sulfonamide-Based Drugs as Potential Carbonic Anhydrase Inhibitors in Trypanosoma cruzi : Virtual Screening and In Vitro Studies.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 5, p. 669, doi. 10.3390/ph18050669

By:

Ortiz-Pérez, Eyra;
Moreno-Rodríguez, Adriana;
Delgado-Maldonado, Timoteo;
Ortega-Balleza, Jessica L.;
González-González, Alonzo;
Paz-González, Alma D.;
Vázquez, Karina;
Avalos-Navarro, Guadalupe;
Giovannuzzi, Simone;
Supuran, Claudiu T.;
Rivera, Gildardo

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

Targeted drug screening for autism based on Cav1.2 calcium ion channel.

Published in:

PLoS ONE, 2025, v. 20, n. 5, p. 1, doi. 10.1371/journal.pone.0324018

By:

Liu, Chao

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

Discovery and Functional Validation of EP3 Receptor Ligands with Therapeutic Potential in Cardiovascular Disease.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 10, p. 4879, doi. 10.3390/ijms26104879

By:

Alonso-Fernández, Jorge-Ricardo;
Montoro-García, Silvia;
Cruz, Andreia-Filipa;
Ponce-Valencia, Alicia;
Carmena-Bargueño, Miguel;
Pérez-Sánchez, Horacio

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

Molecular Dynamics-Guided Repositioning of FDA-Approved Drugs for PD-L1 Inhibition with In Vitro Anticancer Potential.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 10, p. 4497, doi. 10.3390/ijms26104497

By:

Jiang, Dejun;
Yoou, Myoung-Schook;
Cho, Sungjoon;
Choi, Youngjin

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

Identification of Metabolite Compounds from A Ethanol Extract of Caulerpa racemosa using LC-MS/MS with Inhibitory Activity of Interleukin-1β and Expression Inhibitory Nitric Oxide Synthase Enzyme; In Silico Virtual Screening.

Published in:

Trends in Sciences, 2024, v. 21, n. 9, p. 1, doi. 10.48048/tis.2024.8026

By:

Prayogo, Ega Widya;
Sholikhah, Irawati;
Suciati;
Ekasari, Wiwied;
Widyowati, Retno

Publication type:

Article

IN-SILICO INVESTIGATION OF THE THERAPEUTIC POTENTIALS AND ACTIVITIES OF CERTAIN PLANTS USED IN THE MANAGEMENT OF EPILEPSY.

Published in:

Journal of Pharmaceutical & Allied Sciences, 2024, v. 21, n. 3, p. 4244

By:

OGBEIDE U. M.;
E. M., JOHN-MARK

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

In Silico Interaction of Select Cardiovascular Drugs with the Developmental Signal Pathway Pax3.

Published in:

Misan Journal of Academic Studies, 2024, v. 23, n. 49, p. 113, doi. 10.54633/2333-023-049-011

By:

Al-Saray, Sarah T.

Publication type:

Article

Exploring Marine Natural Compounds: Innovative Therapeutic Candidates Against Chagas Disease Through Virtual Screening and Molecular Dynamics.

Published in:

Life (2075-1729), 2025, v. 15, n. 2, p. 192, doi. 10.3390/life15020192

By:

Maya-Ramírez, Carlos Eliel;
Saih, Asmae;
Méndez Tenorio, Alfonso;
Wong Baeza, Carlos;
Nogueda Torres, Benjamín;
Santiago Hernández, Juan Carlos

Publication type:

Article