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Academic Journal

Integrated screening of Indonesian marine natural products as anticancer candidates through ADMET-clustering analysis, molecular docking, and molecular dynamics simulation.

Authors : Rasyid, Herlina (AUTHOR) ; Maharani, Rani (AUTHOR); Kusumawati, Yuly (AUTHOR)

Source: Arabian Journal of Chemistry. Jun2025, Vol. 18 Issue 6, p1-8. 8p.

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Academic Journal

TP53 Is a Potential Target of Juglone Against Colorectal Cancer: Based on a Combination of Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments.

Authors : Deng, Yunting¹ (AUTHOR); Zhang, Yanan¹ (AUTHOR); Chen, Xinghai¹ (AUTHOR)

Source: Current Issues in Molecular Biology. Jun2025, Vol. 47 Issue 6, p439. 18p.

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Academic Journal

Marine Bioactive Molecules as Inhibitors of the Janus Kinases: A Comparative Molecular Docking and Molecular Dynamics Simulation Approach.

Authors : Ahmed, Emad A.^1,2 ; Abdelsalam, Salah A.^2,3

Source: Current Issues in Molecular Biology. Sep2024, Vol. 46 Issue 9, p10635-10650. 16p.

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Academic Journal

Effects of Curcumin on Radiation/Chemotherapy-Induced Oral Mucositis: Combined Meta-Analysis, Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.

Authors : Chen, Zhi-Xing¹ ; Qin, Ya-Shi¹ ; Shi, Bang-Hui¹

Source: Current Issues in Molecular Biology. Sep2024, Vol. 46 Issue 9, p10545-10569. 25p.

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Academic Journal

Evaluation of Potential Furin Protease Inhibitory Properties of Pioglitazone, Rosiglitazone, and Pirfenidone: An In Silico Docking and Molecular Dynamics Simulation Approach.

Authors : Carranza-Aranda, Ahtziri Socorro¹ ; Diaz-Palomera, Carlos Daniel² ; Lepe-Reynoso, Eduardo²

Source: Current Issues in Molecular Biology. Aug2024, Vol. 46 Issue 8, p8665-8684. 20p.

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Academic Journal

Neural network molecular dynamics simulation on friction-induced chemical reactions of Si3N4 in water and ethylene glycol environments.

Authors : Ryutaro Kudo^1,2; Yusuke Ootani^1,2; Shogo Fukushima^1,2

Source: Chemistry Letters. Jul2024, Vol. 53 Issue 7, p1-5. 5p.

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Academic Journal

Synthesis, antimicrobial activity, molecular docking, molecular dynamics simulation, and ADMET properties of the mannopyranoside derivatives as antimicrobial agents.

Authors : Islam, Anis Ul¹ (AUTHOR); Hadni, Hanine² (AUTHOR); Ali, Ferdausi³ (AUTHOR)

Source: Journal of Taibah University for Science. Jan-Dec2024, Vol. 18 Issue 1, p1-25. 25p.

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Academic Journal

Novel derivatives of Costus igneus towards potentiality against diabetes mellitus receptors: ADME/Tox profiling, Computational Docking, and Molecular Dynamics Simulation study.

Authors : Yadav, Mansi^1,2 (AUTHOR); Yadav, Poonam² (AUTHOR); Yadav, Jaya Parkash^3,4 (AUTHOR)

Source: Journal of Taibah University for Science. Jan-Dec2024, Vol. 18 Issue 1, p1-18. 18p.

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Academic Journal

Comparative molecular dynamics simulation of apo and holo forms of the P53 mutant C176F: a structural perspective.

Authors : Hephzibah Cathryn, R.¹ (AUTHOR); George Priya Doss, C.¹ (AUTHOR)

Source: Journal of Taibah University for Science. Jan-Dec2024, Vol. 18 Issue 1, p1-15. 15p.

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Academic Journal

Molecular dynamics simulation of entecavir-silver nanoparticles at different biological pH.

Authors : Kazmi, S. M. Shakib^1,2 ; Awan, Asia Naz²; Khan, Alamgir³

Source: Pakistan Journal of Pharmaceutical Sciences. Jul2022, Vol. 35 Issue 4, p973-983. 11p.

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Integrated screening of Indonesian marine natural products as anticancer candidates through ADMET-clustering analysis, molecular docking, and molecular dynamics simulation.

TP53 Is a Potential Target of Juglone Against Colorectal Cancer: Based on a Combination of Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments.

Marine Bioactive Molecules as Inhibitors of the Janus Kinases: A Comparative Molecular Docking and Molecular Dynamics Simulation Approach.

Effects of Curcumin on Radiation/Chemotherapy-Induced Oral Mucositis: Combined Meta-Analysis, Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.

Evaluation of Potential Furin Protease Inhibitory Properties of Pioglitazone, Rosiglitazone, and Pirfenidone: An In Silico Docking and Molecular Dynamics Simulation Approach.

Neural network molecular dynamics simulation on friction-induced chemical reactions of Si3N4 in water and ethylene glycol environments.

Synthesis, antimicrobial activity, molecular docking, molecular dynamics simulation, and ADMET properties of the mannopyranoside derivatives as antimicrobial agents.

Novel derivatives of Costus igneus towards potentiality against diabetes mellitus receptors: ADME/Tox profiling, Computational Docking, and Molecular Dynamics Simulation study.

Comparative molecular dynamics simulation of apo and holo forms of the P53 mutant C176F: a structural perspective.

Molecular dynamics simulation of entecavir-silver nanoparticles at different biological pH.

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