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In silico studies of 2-aryloxy-1,4- naphthoquinone derivatives as antibacterial agents against Escherichia coli using 3D-QSAR, ADMET properties, molecular docking, and molecular dynamics

Khaoula Mkhayar, Rachid Haloui, Ossama Daouı, Kaouakeb Elkhattabi, Samir Chtita, Souad Elkhattabi

2023Chemical Data Collections15 citationsDOI

Topics & Concepts

Quantitative structure–activity relationshipIn silicoMolecular dynamicsChemistryDocking (animal)Molecular modelComputational chemistryNaphthoquinoneEscherichia coliCombinatorial chemistryComputational biologyStereochemistryBiologyBiochemistryOrganic chemistryGeneMedicineNursingBioactive Compounds and Antitumor AgentsComputational Drug Discovery MethodsSynthesis and biological activity
In silico studies of 2-aryloxy-1,4- naphthoquinone derivatives as antibacterial agents against Escherichia coli using 3D-QSAR, ADMET properties, molecular docking, and molecular dynamics | Litcius