Computational evaluation of the inhibitory potential of some urea, thiourea, and selenourea derivatives of diselenides against leishmaniasis: 2D-QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation
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Published:2024-04
Issue:
Volume:1302
Page:137473
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ISSN:0022-2860
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Container-title:Journal of Molecular Structure
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language:en
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Short-container-title:Journal of Molecular Structure
Author:
Ugbe Fabian AuduORCID,
Edache Emmanuel IsraelORCID,
Adeniji Shola Elijah,
Arthur David Ebuka,
Ajala Abduljelil,
Adawara Samuel Ndaghiya,
Ejeh StephenORCID,
Ibrahim Zakari Ya'U
Funder
Ahmadu Bello University
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3. Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis;Ugbe;Bull. Natl. Res. Cent.,2022
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5. A combined 2-D and 3-D QSAR modeling, molecular docking study, design, and pharmacokinetic profiling of some arylimidamide-azole hybrids as superior L. donovani inhibitors;Ugbe;Bull. Natl. Res. Cent.,2022
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