Authors : Guo L; Key Laboratory of Xinjiang Phytomedicine Resource and Utilization Ministry of Education, School of Pharmacy, Institute for Safflower Industry Research, Shihezi University, Shihezi 832002, China.; Gao Y

Subjects: Molecular Dynamics Simulation* ; Receptors, Dopamine D3*/Receptors, Dopamine D3*/Receptors, Dopamine D3*/chemistry ; Receptors, Dopamine D3*/Receptors, Dopamine D3*/Receptors, Dopamine D3*/metabolism

Source: International journal of molecular sciences [Int J Mol Sci] 2025 Apr 10; Vol. 26 (8). Date of Electronic Publication: 2025 Apr 10.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Investigation of the inhibitory potential of secondary metabolites isolated from Fernandoa adenophylla against Beta-glucuronidase via molecular docking and molecular dynamics simulation studies.

Authors : Rauf A; Department of Chemistry, University of Swabi, Swabi, Anbar, Khyber Pakhtunkhwa (K.P.), Pakistan.; Ajaj R

Subjects: Glucuronidase*/Glucuronidase*/Glucuronidase*/antagonists & inhibitors ; Glucuronidase*/Glucuronidase*/Glucuronidase*/chemistry ; Glucuronidase*/Glucuronidase*/Glucuronidase*/metabolism

Source: PloS one [PLoS One] 2025 May 23; Vol. 20 (5), pp. e0324100. Date of Electronic Publication: 2025 May 23 (Print Publication: 2025).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

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Academic Journal

Discovery of selective ACAT2 antagonist via a combination strategy based on deep docking, pharmacophore modelling, and molecular dynamics simulation.

Authors : Liu Y; Affiliated Hospital of Integrated Traditional Chinese and Western Medicine, Nanjing University of Chinese Medicine, Nanjing, China.; Nanjing Lishui District Hospital of Traditional Chinese Medicine, Nanjing, China.

Subjects: Sterol O-Acyltransferase 2* ; Enzyme Inhibitors*/Enzyme Inhibitors*/Enzyme Inhibitors*/pharmacology ; Enzyme Inhibitors*/Enzyme Inhibitors*/Enzyme Inhibitors*/chemistry

Source: Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2024 Dec; Vol. 39 (1), pp. 2403736. Date of Electronic Publication: 2024 Sep 24.Publisher: Taylor & Francis Country of Publication: England NLM ID: 101150203 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Identification of Malaria-Selective Proteasome β5 Inhibitors Through Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation.

Authors : Yasir M; Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon 24341, Republic of Korea.; Park J

Subjects: Molecular Dynamics Simulation* ; Molecular Docking Simulation* ; Antimalarials*/Antimalarials*/Antimalarials*/pharmacology

Source: International journal of molecular sciences [Int J Mol Sci] 2024 Nov 05; Vol. 25 (22). Date of Electronic Publication: 2024 Nov 05.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Genotoxic effects of NDMA-contaminated ranitidine on Allium cepa cells and unveiling carcinogenic mechanisms via DFT and molecular dynamics simulation study.

Authors : Kaly MK; Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, 6205, Bangladesh.; Rahman ME

Subjects: Molecular Dynamics Simulation* ; Ranitidine*/Ranitidine*/Ranitidine*/chemistry ; Onions*/Onions*/Onions*/drug effects

Source: Scientific reports [Sci Rep] 2024 Dec 28; Vol. 14 (1), pp. 31419. Date of Electronic Publication: 2024 Dec 28.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Academic Journal

Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation.

Authors : Yasir M; Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon, Republic of Korea.; Park J

Subjects: ADAM17 Protein*/ADAM17 Protein*/ADAM17 Protein*/antagonists & inhibitors ; ADAM17 Protein*/ADAM17 Protein*/ADAM17 Protein*/metabolism ; Molecular Docking Simulation*

Source: PloS one [PLoS One] 2024 Dec 27; Vol. 19 (12), pp. e0315245. Date of Electronic Publication: 2024 Dec 27 (Print Publication: 2024).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

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In silico discovery of druggable targets in Citrobacter koseri using echinoderm metabolites and molecular dynamics simulation.

Authors : Alhaidhal BA; Department of Pharmacognosy, College of Pharmacy, King Saud University, PO Box 2457, Riyadh, 11451, Saudi Arabia.; Alsulais FM

Subjects: Molecular Dynamics Simulation* ; Anti-Bacterial Agents*/Anti-Bacterial Agents*/Anti-Bacterial Agents*/pharmacology ; Anti-Bacterial Agents*/Anti-Bacterial Agents*/Anti-Bacterial Agents*/chemistry

Source: Scientific reports [Sci Rep] 2024 Nov 05; Vol. 14 (1), pp. 26776. Date of Electronic Publication: 2024 Nov 05.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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In Silico Repurposing of a Novel Inhibitor (drug) of EGFR and VEGFR-2 Kinases of Cancer by Pharmacokinetics, Toxicity, Molecular Docking, and Molecular Dynamics Simulation.

Authors : Ibraheim MH; Physics Department, Faculty of Science, Zagazig University, P.O.44519, Zagazig, Egypt.; Maher I

Subjects: Vascular Endothelial Growth Factor Receptor-2*/Vascular Endothelial Growth Factor Receptor-2*/Vascular Endothelial Growth Factor Receptor-2*/antagonists & inhibitors ; Vascular Endothelial Growth Factor Receptor-2*/Vascular Endothelial Growth Factor Receptor-2*/Vascular Endothelial Growth Factor Receptor-2*/metabolism ; Vascular Endothelial Growth Factor Receptor-2*/Vascular Endothelial Growth Factor Receptor-2*/Vascular Endothelial Growth Factor Receptor-2*/chemistry

Source: Applied biochemistry and biotechnology [Appl Biochem Biotechnol] 2024 Nov; Vol. 196 (11), pp. 8332-8365. Date of Electronic Publication: 2024 May 24.Publisher: Humana Press Country of Publication: United States NLM ID: 8208561 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Identification of Novel PI3Kα Inhibitor Against Gastric Cancer: QSAR-, Molecular Docking-, and Molecular Dynamics Simulation-Based Analysis.

Authors : Yuan F; First Clinical College of Shandong, University of Traditional Chinese Medicine, No. 16369 Jingshi Road, Lixia District, Jinan City, 250014, Shandong Province, China.; The First Department of Digestion, Affiliated Hospital of Shandong University of Traditional Chinese Medicine, No. 42 Wenhuaxi Road, Jinan City, 250011, Shandong Province, China.

Subjects: Stomach Neoplasms*/Stomach Neoplasms*/Stomach Neoplasms*/drug therapy ; Molecular Docking Simulation* ; Molecular Dynamics Simulation*

Source: Applied biochemistry and biotechnology [Appl Biochem Biotechnol] 2024 Oct; Vol. 196 (10), pp. 7233-7246. Date of Electronic Publication: 2024 Mar 20.Publisher: Humana Press Country of Publication: United States NLM ID: 8208561 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Analysis of action of 1,4-naphthoquinone scaffold-derived compounds against acute myeloid leukemia based on network pharmacology, molecular docking and molecular dynamics simulation.

Authors : Chen R; Department of Oncology, Lishui People's Hospital, Lishui, 323000, China.; Liu H

Subjects: Naphthoquinones*/Naphthoquinones*/Naphthoquinones*/pharmacology ; Naphthoquinones*/Naphthoquinones*/Naphthoquinones*/chemistry ; Molecular Docking Simulation*

Source: Scientific reports [Sci Rep] 2024 Sep 09; Vol. 14 (1), pp. 21043. Date of Electronic Publication: 2024 Sep 09.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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نتائج البحث

فلترة النتائج

2-Phenylcyclopropylmethylamine (PCPMA) Derivatives as D 3 R-Selective Ligands for 3D-QSAR, Docking and Molecular Dynamics Simulation Studies.

Investigation of the inhibitory potential of secondary metabolites isolated from Fernandoa adenophylla against Beta-glucuronidase via molecular docking and molecular dynamics simulation studies.

Discovery of selective ACAT2 antagonist via a combination strategy based on deep docking, pharmacophore modelling, and molecular dynamics simulation.

Identification of Malaria-Selective Proteasome β5 Inhibitors Through Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation.

Genotoxic effects of NDMA-contaminated ranitidine on Allium cepa cells and unveiling carcinogenic mechanisms via DFT and molecular dynamics simulation study.

Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation.

In silico discovery of druggable targets in Citrobacter koseri using echinoderm metabolites and molecular dynamics simulation.

In Silico Repurposing of a Novel Inhibitor (drug) of EGFR and VEGFR-2 Kinases of Cancer by Pharmacokinetics, Toxicity, Molecular Docking, and Molecular Dynamics Simulation.

Identification of Novel PI3Kα Inhibitor Against Gastric Cancer: QSAR-, Molecular Docking-, and Molecular Dynamics Simulation-Based Analysis.

Analysis of action of 1,4-naphthoquinone scaffold-derived compounds against acute myeloid leukemia based on network pharmacology, molecular docking and molecular dynamics simulation.

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