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Marine natural compounds as potential CBP bromodomain inhibitors for treating cancer: an in-silico approach using molecular docking, ADMET, molecular dynamics simulations and MM-PBSA binding free energy calculations

Md. Liakot Ali, Fabiha Noushin, Eva Azme, Md. Mahmudul Hasan, Neamul Hoque, Afroz Fathema Metu

In Silico Pharmacology · 2024 · 27 citations · 44 references

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44

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

M Abraham, Teemu J. Murtola, Roland Schulz et al. · SoftwareX · 2015 · 26.8K citations · Full text

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AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

Jérôme Eberhardt, Diogo Santos‐Martins, Andreas F. Tillack et al. · Journal of Chemical Information and Modeling · 2021 · 6.7K citations · Full text

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Lead- and drug-like compounds: the rule-of-five revolution

Christopher A. Lipinski · Drug Discovery Today Technologies · 2004 · 6.1K citations

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<i>g_mmpbsa</i>—A GROMACS Tool for High-Throughput MM-PBSA Calculations

Rashmi Kumari, Rajendra Kumar · Journal of Chemical Information and Modeling · 2014 · 4.8K citations

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Small-Molecule Library Screening by Docking with PyRx

Sargis Dallakyan, Arthur J. Olson · Methods in molecular biology · 2014 · 3.9K citations

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