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
Fabian Audu Ugbe, Emmanuel Israel Edache, Shola Elijah Adeniji, David Ebuka Arthur, Abduljelil Ajala, Samuel Ndaghiya Adawara, Stephen Ejeh, Zakari Ya’u Ibrahim
Topics & Concepts
ChemistryPharmacokineticsThioureaMolecular dynamicsDocking (animal)Combinatorial chemistryQuantitative structure–activity relationshipDrugLeishmaniasisComputational chemistryMolecular modelPharmacologyStereochemistryOrganic chemistryMedicineImmunologyNursingResearch on Leishmaniasis StudiesComputational Drug Discovery MethodsSynthesis and biological activity