Molecular Dynamics Simulation Reveals Structural Insights into Isozyme Selectivity of Carbonic Anhydrase XII Inhibitors in Hypoxic Tumor Microenvironment
Biochemical and Biophysical Research Communications,
Journal Year:
2025,
Volume and Issue:
753, P. 151471 - 151471
Published: Feb. 11, 2025
Language: Английский
Modeling 3D structures of PIK3CA and PIK3R1 genes based on homology modeling, molecular docking, molecular dynamics and MM-GBSA study against breast cancer: Insights from an in-silico approach
Sanjeevi Pandiyan,
No information about this author
Tao Ruan,
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Zhuheng Zhong
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et al.
Journal of Molecular Structure,
Journal Year:
2025,
Volume and Issue:
unknown, P. 141580 - 141580
Published: Jan. 1, 2025
Language: Английский
Anti-Cancer Activity and Molecular Docking of Some Benzoxazole Derivatives as Apoptosis Inducers in Non-Small Cell Lung Cancer
Burcu Baba,
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Çağla Zübeyde Köprü,
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İlkay Yıldız
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et al.
Published: Jan. 1, 2025
Language: Английский
Pyrazolopyrimidine fused Thiazolidinone Hybrids as CDK2 Inhibitors: Insights from Pharmacophore Modeling, Docking, DFT and Molecular Dynamics Simulations.
Journal of Molecular Structure,
Journal Year:
2025,
Volume and Issue:
unknown, P. 142009 - 142009
Published: March 1, 2025
Language: Английский
Exploring Spirocyclic Isoquinoline-Piperidine Compounds in Tuberculosis Therapy: ADMET Profiling, Docking, DFT, MD Simulations, and MMGBSA Analysis
Sri Mounika Bellapukonda,
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Siva Singothu,
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Anuradha Singampalli
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et al.
Computational Biology and Chemistry,
Journal Year:
2025,
Volume and Issue:
118, P. 108447 - 108447
Published: April 5, 2025
Language: Английский