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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Academic Journal

Exploring the molecular mechanism of ginseng against anthracycline-induced cardiotoxicity based on network pharmacology, molecular docking and molecular dynamics simulation.

Authors : Xie L; Department of Oncology, Institute of Medicine and Nursing, Renmin Hospital, Hubei University of Medicine, Shiyan, Hubei, 442000, China.; Liu H

Subjects: Molecular Docking Simulation* ; Molecular Dynamics Simulation* ; Panax*/Panax*/Panax*/chemistry

Source: Hereditas [Hereditas] 2024 Sep 06; Vol. 161 (1), pp. 31. Date of Electronic Publication: 2024 Sep 06.Publisher: BioMed Central Ltd Country of Publication: England NLM ID: 0374654 Publication Model: Electronic Cited Medium: Internet ISSN:

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Academic Journal

Computational investigations of potential inhibitors of monkeypox virus envelope protein E8 through molecular docking and molecular dynamics simulations.

Authors : Das R; Department of Microbiology, Sikkim University, 6th Mile, Samdur, Tadong, Gangtok, Sikkim, 737102, India.; Bhattarai A

Subjects: Molecular Dynamics Simulation* ; Molecular Docking Simulation* ; Viral Envelope Proteins*/Viral Envelope Proteins*/Viral Envelope Proteins*/chemistry

Source: Scientific reports [Sci Rep] 2024 Aug 23; Vol. 14 (1), pp. 19585. Date of Electronic Publication: 2024 Aug 23.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Academic Journal

An in silico molecular docking and simulation study to identify potential anticancer phytochemicals targeting the RAS signaling pathway.

Authors : Azmal M; Department of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, Bangladesh.; Paul JK

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

Source: PloS one [PLoS One] 2024 Sep 19; Vol. 19 (9), pp. e0310637. Date of Electronic Publication: 2024 Sep 19 (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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Academic Journal

Synthesis, molecular docking study, MD simulation, ADMET, and drug likeness of new thiazolo[3,2-a]pyridine-6,8-dicarbonitrile derivatives as potential anti-diabetic agents.

Authors : Aghahosseini F; Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran.; Bayat M

Subjects: Molecular Docking Simulation* ; Hypoglycemic Agents*/Hypoglycemic Agents*/Hypoglycemic Agents*/chemistry ; Hypoglycemic Agents*/Hypoglycemic Agents*/Hypoglycemic Agents*/pharmacology

Source: PloS one [PLoS One] 2024 Sep 12; Vol. 19 (9), pp. e0306973. Date of Electronic Publication: 2024 Sep 12 (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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Academic Journal

Insilico exploration C. koseri ATP synthase inhibitors by pharmacophore-based virtual screening, molecular docking and MD simulation.

Authors : Alanzi AR; Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.; A Z A

Subjects: Molecular Docking Simulation* ; Molecular Dynamics Simulation* ; Pharmacophore*

Source: PloS one [PLoS One] 2024 Aug 22; Vol. 19 (8), pp. e0308251. Date of Electronic Publication: 2024 Aug 22 (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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Academic Journal

Structure-based drug-development study against fibroblast growth factor receptor 2: molecular docking and Molecular dynamics simulation approaches.

Authors : Shamsi A; Center for Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, UAE. .; Khan MS

Subjects: Receptor, Fibroblast Growth Factor, Type 2*/Receptor, Fibroblast Growth Factor, Type 2*/Receptor, Fibroblast Growth Factor, Type 2*/antagonists & inhibitors ; Receptor, Fibroblast Growth Factor, Type 2*/Receptor, Fibroblast Growth Factor, Type 2*/Receptor, Fibroblast Growth Factor, Type 2*/chemistry ; Receptor, Fibroblast Growth Factor, Type 2*/Receptor, Fibroblast Growth Factor, Type 2*/Receptor, Fibroblast Growth Factor, Type 2*/metabolism

Source: Scientific reports [Sci Rep] 2024 Aug 21; Vol. 14 (1), pp. 19439. Date of Electronic Publication: 2024 Aug 21.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Unveiling the potential of phytochemicals to inhibit nuclear receptor binding SET domain protein 2 for cancer: Pharmacophore screening, molecular docking, ADME properties, and molecular dynamics simulation investigations.

Authors : Mohamed GA; Department of Natural Products and Alternative Medicine, Faculty of Pharmacy, King Abdulaziz University, Jeddah, Saudi Arabia.; Abdallah HM

Subjects: Histone-Lysine N-Methyltransferase*/Histone-Lysine N-Methyltransferase*/Histone-Lysine N-Methyltransferase*/antagonists & inhibitors ; Histone-Lysine N-Methyltransferase*/Histone-Lysine N-Methyltransferase*/Histone-Lysine N-Methyltransferase*/metabolism ; Histone-Lysine N-Methyltransferase*/Histone-Lysine N-Methyltransferase*/Histone-Lysine N-Methyltransferase*/chemistry

Source: PloS one [PLoS One] 2024 Aug 20; Vol. 19 (8), pp. e0308913. Date of Electronic Publication: 2024 Aug 20 (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 exploration of PD-L1 binding compounds: Structure-based virtual screening, molecular docking, and MD simulation.

Authors : Alanzi A; Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.; Moussa AY

Subjects: B7-H1 Antigen*/B7-H1 Antigen*/B7-H1 Antigen*/chemistry ; B7-H1 Antigen*/B7-H1 Antigen*/B7-H1 Antigen*/metabolism ; B7-H1 Antigen*/B7-H1 Antigen*/B7-H1 Antigen*/antagonists & inhibitors

Source: PloS one [PLoS One] 2024 Aug 09; Vol. 19 (8), pp. e0306804. Date of Electronic Publication: 2024 Aug 09 (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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Elucidating the inhibitory mechanism of Zika virus NS2B-NS3 protease with dipeptide inhibitors: Insights from molecular docking and molecular dynamics simulations.

Authors : Ullah S; S-Khan Lab, Mardan, Khyber Pakhtunkhwa, Pakistan.; Ullah F

Subjects: Zika Virus*/Zika Virus*/Zika Virus*/enzymology ; Zika Virus*/Zika Virus*/Zika Virus*/drug effects ; Molecular Docking Simulation*

Source: PloS one [PLoS One] 2024 Aug 08; Vol. 19 (8), pp. e0307902. Date of Electronic Publication: 2024 Aug 08 (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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نتائج البحث

فلترة النتائج

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

Exploring the molecular mechanism of ginseng against anthracycline-induced cardiotoxicity based on network pharmacology, molecular docking and molecular dynamics simulation.

Computational investigations of potential inhibitors of monkeypox virus envelope protein E8 through molecular docking and molecular dynamics simulations.

An in silico molecular docking and simulation study to identify potential anticancer phytochemicals targeting the RAS signaling pathway.

Synthesis, molecular docking study, MD simulation, ADMET, and drug likeness of new thiazolo[3,2-a]pyridine-6,8-dicarbonitrile derivatives as potential anti-diabetic agents.

Insilico exploration C. koseri ATP synthase inhibitors by pharmacophore-based virtual screening, molecular docking and MD simulation.

Structure-based drug-development study against fibroblast growth factor receptor 2: molecular docking and Molecular dynamics simulation approaches.

Unveiling the potential of phytochemicals to inhibit nuclear receptor binding SET domain protein 2 for cancer: Pharmacophore screening, molecular docking, ADME properties, and molecular dynamics simulation investigations.

In silico exploration of PD-L1 binding compounds: Structure-based virtual screening, molecular docking, and MD simulation.

Elucidating the inhibitory mechanism of Zika virus NS2B-NS3 protease with dipeptide inhibitors: Insights from molecular docking and molecular dynamics simulations.

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