يعرض 1 - 20 نتائج من 9,706 نتيجة بحث عن '"Protein-ligand"', وقت الاستعلام: 0.63s تنقيح النتائج
  1. 1
    Academic Journal
    Experimental spectra, quantum chemical methods molecular docking and research on fexofenadine: Experimental and theoretical approach.

    المؤلفون: Vijayakumari, G.1 (AUTHOR), Divya, P.2 (AUTHOR), Iyandurai, N.1 (AUTHOR), Jeba Reeda, V. S.3 (AUTHOR), Thamarai, A.4 (AUTHOR), Manikandan, A.5 (AUTHOR), K, Kavitha6 (AUTHOR), M Khaled, Jamal7 (AUTHOR), Muthu, S.8 (AUTHOR) mutgee@gmail.com

    المصدر: Spectroscopy Letters. 2025, Vol. 58 Issue 2, p214-229. 16p.

    مصطلحات موضوعية: *PROTEIN-ligand interactions, *MOLECULAR shapes, *NATURAL orbitals, *MOLECULAR dynamics, *ULTRAVIOLET spectra


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  2. 2
    Academic Journal
    Spectroscopic, quantum computational, molecular dynamic simulations, and molecular docking investigation of the biologically important compound-2,6-diaminopyridine.

    المؤلفون: Savita, Sandhya1,2 (AUTHOR), Fatima, Aysha3 (AUTHOR), Bhattacharya, Prabuddha4 (AUTHOR), Saral, A.5 (AUTHOR), Haq, Nazrul6 (AUTHOR), Muthu, S.7 (AUTHOR), Sahu, Bharat Lal1 (AUTHOR), Siddiqui, Nazia8 (AUTHOR) dr.naazsiddiqui@gmail.com, Javed, Saleem2 (AUTHOR) saleem.7javed@gmail.com

    المصدر: Spectroscopy Letters. 2025, Vol. 58 Issue 2, p195-213. 19p.

    مصطلحات موضوعية: *MOLECULAR structure, *PROTEIN-ligand interactions, *MOLECULAR docking, *CARBONIC anhydrase, *BINDING energy


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  3. 3
    Academic Journal
    Design and Efficient Synthesis of New 4-Amino-Substituted 2-(4-Bromobenzyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3- d ]pyrimidines of Anticancer Interest and Their In Silico Study.

    المؤلفون: Arora, Sahil1 (AUTHOR), Thakur, Shikha1 (AUTHOR), Kaki, Venkata Rao2 (AUTHOR), Kumar, Raj1 (AUTHOR) raj.khunger@cup.edu.in

    المصدر: Synthesis. Jan2025, Vol. 57 Issue 1, p240-250. 11p.

    مصطلحات موضوعية: *PROTEIN-ligand interactions, *MOLECULAR docking, *C-kit protein, *DRUG target, *PHOSPHATIDYLINOSITOL 3-kinases, *PYRIMIDINES


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  4. 4
    Academic Journal
    Integrated study of Quercetin as a potent SARS-CoV-2 RdRp inhibitor: Binding interactions, MD simulations, and In vitro assays.

    المؤلفون: Metwaly, Ahmed M.1 (AUTHOR) ametwaly@azhar.edu.eg, El-Fakharany, Esmail M.2,3,4 (AUTHOR), Alsfouk, Aisha A.5 (AUTHOR), Ibrahim, Ibrahim M.6 (AUTHOR), Elkaeed, Eslam B.7 (AUTHOR) ekaeed@um.edu.sa, Eissa, Ibrahim. H.8 (AUTHOR)

    المصدر: PLoS ONE. 12/3/2024, Vol. 19 Issue 12, p1-28. 28p.

    مصطلحات موضوعية: *RNA replicase, *PROTEIN-ligand interactions, *PRINCIPAL components analysis, *QUERCETIN, *MOLECULAR docking

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  5. 5
    Academic Journal
    Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors.

    المؤلفون: Genovese, Luigi1 (AUTHOR) luigi.genovese@cea.fr, Dawson, William2 (AUTHOR), Nakajima, Takahito2 (AUTHOR), Cristiglio, Viviana3 (AUTHOR), Vallet, Valérie4 (AUTHOR), Masella, Michel5 (AUTHOR) michel.masella@cea.fr

    المصدر: Journal of Chemical Physics. 6/7/2023, Vol. 158 Issue 21, p1-19. 19p.

    مصطلحات موضوعية: *PROTEIN-ligand interactions, *MOLECULAR dynamics, *DENSITY functional theory, *SARS-CoV-2, *COMPUTER systems, *PROTEIN-protein interactions


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  6. 6
    Academic Journal
    StreaMD: the toolkit for high-throughput molecular dynamics simulations.

    المؤلفون: Ivanova, Aleksandra1 (AUTHOR), Mokshyna, Olena1,2 (AUTHOR), Polishchuk, Pavel1 (AUTHOR) pavlo.polishchuk@upol.cz

    المصدر: Journal of Cheminformatics. 11/5/2024, Vol. 16 Issue 1, p1-13. 13p.

    مصطلحات موضوعية: *PROTEIN-ligand interactions, *BINDING energy, *LIGANDS (Biochemistry), *EXPERTISE, *PYTHON programming language, *AUTOMATION

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  7. 7
    Academic Journal
    Discovery of potential FDA-approved SARS-CoV-2 Papain-like protease inhibitors: A multi-phase in silico approach.

    المؤلفون: Metwaly, Ahmed M1 (AUTHOR) ametwaly@azhar.edu.eg, Elkaeed, Eslam B2 (AUTHOR), Khalifa, Mohamed M3 (AUTHOR), Alsfouk, Aisha A4 (AUTHOR), Amin, Fatma G5 (AUTHOR), Ibrahim, Ibrahim M6 (AUTHOR), Eissa, Ibrahim H3 (AUTHOR)

    المصدر: Journal of Chemical Research. Nov/Dec2024, Vol. 48 Issue 6, p1-14. 14p.

    مصطلحات موضوعية: *PROTEIN-ligand interactions, *MOLECULAR dynamics, *DRUG repositioning, *PROTEASE inhibitors, *MOLECULAR docking

    الشركة/الكيان: UNITED States. Food & Drug Administration


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  8. 8
    Academic Journal
    Synthesis, Crystal Structure, Intermolecular Interactions, HOMO-LUMO, MEP, NLO Properties, and DFT/TD-DFT Investigation of (Z)-5-(4-Nitrobenzylidene)-3-N(3-Chlorophenyl)-2-Thioxothiazolidin-4-One.

    المؤلفون: Belhachemi, Soumia1,2 (AUTHOR), Argoub, Kadda3 (AUTHOR), Rahmani, Rachida1,4 (AUTHOR), Boulakoud, Manel1 (AUTHOR), Djafri, Ahmed1,5 (AUTHOR), Kheddam, Narimane1,6 (AUTHOR), Tabti, Charef1,2 (AUTHOR), Toubal, Khaled7,8 (AUTHOR), Chouaih, Abdelkader1 (AUTHOR) abdelkader.chouaih@univ-mosta.dz

    المصدر: Polycyclic Aromatic Compounds. Oct2024, p1-33. 33p. 16 Illustrations.

    مصطلحات موضوعية: *TRICLINIC crystal system, *PROTEIN-ligand interactions, *ELECTRIC potential, *DENSITY functional theory, *INTERMOLECULAR interactions


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  9. 9
    Academic Journal
    Deciphering the multi-scale mechanism of herbal phytoconstituents in targeting breast cancer: a computational pharmacological perspective.

    المؤلفون: Saini, Heena1 (AUTHOR) drheenasaini@gmail.com, Gupta, Prashant Kumar2 (AUTHOR), Mahapatra, Arun Kumar2 (AUTHOR), Rajagopala, Shrikrishna2 (AUTHOR), Tripathi, Richa1 (AUTHOR), Nesari, Tanuja3 (AUTHOR) director@aiia.gov.in

    المصدر: Scientific Reports. 10/11/2024, Vol. 14 Issue 1, p1-20. 20p.

    مصطلحات موضوعية: *PROTEIN-ligand interactions, *MOLECULAR dynamics, *BREAST cancer, *MOLECULAR docking, *DRUG resistance

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  10. 10
    Academic Journal
    Bi-allelic variants in COQ8B, a gene involved in the biosynthesis of coenzyme Q10, lead to non-syndromic retinitis pigmentosa.

    المؤلفون: Iglesias-Romero, Ana Belén1,2 (AUTHOR), Kaminska, Karolina1,2 (AUTHOR), Quinodoz, Mathieu1,2,3 (AUTHOR), Folcher, Marc1,2 (AUTHOR), Lin, Siying4,5 (AUTHOR), Arno, Gavin4,5,6 (AUTHOR), Calado, Joaquim7 (AUTHOR), Webster, Andrew R.4,5 (AUTHOR), Moulin, Alexandre8 (AUTHOR), Sousa, Ana Berta9,10 (AUTHOR), Coutinho-Santos, Luisa11 (AUTHOR), Santos, Cristina11,12 (AUTHOR), Rivolta, Carlo1,2,3 (AUTHOR) carlo.rivolta@iob.ch

    المصدر: American Journal of Human Genetics. Oct2024, Vol. 111 Issue 10, p2299-2306. 8p.

    مصطلحات موضوعية: *RETINITIS pigmentosa, *PROTEIN-ligand interactions, *RETINAL diseases, *VISION disorders, *RECOMBINANT proteins, *UBIQUINONES

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  11. 11
    Academic Journal
    Interaction of 5'-ribonucleoside monophosphates with Interferon α-2b.

    Alternate Title: Взаємодія 5'- рибонуклеозид монофосфатів з Інтерфероном α-2b.

    المؤلفون: Nikolaiev, R. O.1 romanfromukrain@gmail.com, Tkachuk, Z. Yu.1

    المصدر: Biopolymers & Cell. 2024, Vol. 40 Issue 4, p264-277. 14p.

    مصطلحات موضوعية: *SODIUM dichromate, *PROTEIN-ligand interactions, *PROTEIN structure, *URIDINE, *POSITIVE systems

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  12. 12
    Academic Journal
    Phytochemical composition, antioxidant activity, and cytotoxicity of the aqueous extracts of Dracaena arborea and Bridelia ferruginea: In vitro and in silico studies.

    المؤلفون: Deeh, Patrick Brice Defo1 (AUTHOR), Kim, Moonhae1 (AUTHOR), Sathiyaseelan, Anbazhagan1 (AUTHOR), Naveen, Kumar Vishven1 (AUTHOR), Wang, Myeong-Hyeon1 (AUTHOR) mhwang@kangwon.ac.kr

    المصدر: South African Journal of Botany. Oct2024, Vol. 173, p46-59. 14p.

    مصطلحات موضوعية: *CYTOTOXINS, *PROTEIN-ligand interactions, *HYDROGEN bonding, *FLAVONOIDS, *GLUTATHIONE


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  13. 13
    Academic Journal
    Screening of DNMT3A inhibitors from phytochemicals using molecular docking and molecular dynamics simulation for their anti-cancer potential.

    المؤلفون: Kour, Satbir1 (AUTHOR), Prabhu, Dhamodharan2 (AUTHOR), Biswas, Indrani3 (AUTHOR), Singh, Anjuvan1 (AUTHOR), Pawar, Smita C.4 (AUTHOR), Perugu, Shyam5 (AUTHOR), Vuree, Sugunakar6,7 (AUTHOR) sugunakarvure@gmail.com

    المصدر: Molecular Simulation. Sep2024, Vol. 50 Issue 14, p1001-1018. 18p.

    مصطلحات موضوعية: *PROTEIN-ligand interactions, *MOLECULAR dynamics, *HYDROGEN bonding interactions, *MOLECULAR docking, *DNA methylation, *PHYTOCHEMICALS, *SAPONINS


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  14. 14
    Academic Journal
    Enabling target-aware molecule generation to follow multi objectives with Pareto MCTS.

    المؤلفون: Yang, Yaodong1, Chen, Guangyong2 gychen@zhejianglab.com, Li, Jinpeng1, Li, Junyou2, Zhang, Odin3, Zhang, Xujun3, Li, Lanqing2, Hao, Jianye4 jianye.hao@tju.edu.cn, Wang, Ercheng2 wangec@zju.edu.cn, Heng, Pheng-Ann1

    المصدر: Communications Biology. 9/2/2024, Vol. 7 Issue 1, p1-15. 15p.

    مصطلحات موضوعية: *DRUG discovery, *PROTEIN-ligand interactions, *MOLECULES, *AUTOREGRESSIVE models, *LIGANDS (Biochemistry)

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  15. 15
    Conference
    PROTAC molecule design against c-FLIPL protein for the treatment of cancer via comparative molecular docking.

    المؤلفون: Ashish, A.1 (AUTHOR), Kannan, M.2 (AUTHOR) kannanm.sse@saveetha.com

    المصدر: AIP Conference Proceedings. 2024, Vol. 3193 Issue 1, p1-7. 7p.

    مصطلحات موضوعية: *AMINO acid sequence, *PROTEIN-ligand interactions, *MOLECULAR docking, *DATABASE management software, *PROTEIN structure


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  16. 16
    Academic Journal
    GSScore: a novel Graphormer-based shell-like scoring method for protein–ligand docking.

    المؤلفون: Guo, Linyuan1,2 (AUTHOR), Wang, Jianxin1,2 (AUTHOR) jxwang@mail.csu.edu.cn

    المصدر: Briefings in Bioinformatics. May2024, Vol. 25 Issue 3, p1-12. 12p.

    مصطلحات موضوعية: MACHINE learning, PROTEIN-ligand interactions, DRUG discovery, DEEP learning, PEARSON correlation (Statistics), ROOT-mean-squares, MOLECULAR docking

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  17. 17
    Academic Journal
    Guided diffusion for molecular generation with interaction prompt.

    المؤلفون: Wu, Peng1 (AUTHOR), Du, Huabin2 (AUTHOR), Yan, Yingchao2 (AUTHOR), Lee, Tzong-Yi3 (AUTHOR), Bai, Chen2,4 (AUTHOR), Wu, Song1,5 (AUTHOR) wusong@szu.edu.cn

    المصدر: Briefings in Bioinformatics. May2024, Vol. 25 Issue 3, p1-12. 12p.

    مصطلحات موضوعية: MOLECULAR interactions, PROTEIN-ligand interactions, DRUG design, BINDING energy, MOLECULES

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  18. 18
    Academic Journal
    RmsdXNA: RMSD prediction of nucleic acid-ligand docking poses using machine-learning method.

    المؤلفون: Tan, Lai Heng1 (AUTHOR), Kwoh, Chee Keong2 (AUTHOR), Mu, Yuguang3 (AUTHOR) ygmu@ntu.edu.sg

    المصدر: Briefings in Bioinformatics. May2024, Vol. 25 Issue 3, p1-20. 20p.

    مصطلحات موضوعية: MACHINE learning, PROTEIN-ligand interactions, DRUG discovery, LIGANDS (Chemistry), MOLECULAR docking, MOLECULAR dynamics, SMALL molecules, LIGANDS (Biochemistry)

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  19. 19
    Academic Journal
    A comprehensive review of protein-centric predictors for biomolecular interactions: from proteins to nucleic acids and beyond.

    المؤلفون: Jia, Pengzhen1 (AUTHOR), Zhang, Fuhao1,2 (AUTHOR), Wu, Chaojin1 (AUTHOR), Li, Min1 (AUTHOR) limin@mail.csu.edu.cn

    المصدر: Briefings in Bioinformatics. May2024, Vol. 25 Issue 3, p1-22. 22p.

    مصطلحات موضوعية: PROTEIN-ligand interactions, PROTEIN-protein interactions, LIGANDS (Biochemistry), NUCLEIC acids, AMINO acid sequence, CELLULAR signal transduction, DEEP learning

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  20. 20
    Academic Journal
    A new paradigm for applying deep learning to protein–ligand interaction prediction.

    المؤلفون: Wang, Zechen1 (AUTHOR), Wang, Sheng2 (AUTHOR), Li, Yangyang1 (AUTHOR), Guo, Jingjing3 (AUTHOR), Wei, Yanjie4 (AUTHOR), Mu, Yuguang5 (AUTHOR), Zheng, Liangzhen2,4 (AUTHOR) lwf@sdu.edu.cn, Li, Weifeng1 (AUTHOR) lwf@sdu.edu.cn

    المصدر: Briefings in Bioinformatics. May2024, Vol. 25 Issue 3, p1-12. 12p.

    مصطلحات موضوعية: DEEP learning, PROTEIN-ligand interactions, GRAPH neural networks, ROOT-mean-squares, MACHINE learning, DRUG design, PROTEIN-protein interactions

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