[Cu(dipicolinoylamide)(NO<sub>3</sub>)(H<sub>2</sub>O)] as anti-COVID-19 and antibacterial drug candidate: Design, synthesis, crystal structure, DFT and molecular docking.
Laila H. Abdel‐Rahman, Maram T. Basha, Badriah Saad Al‐Farhan, Mohamed R. Shehata, Shaaban K. Mohamed, Youssef Ramli
Abstract
= 4. The copper center has a distorted octahedral geometry. DFT calculations show good agreement between theoretical and X-ray data. The Molecular docking studies were executed to consider the nature of binding and binding affinity of the synthesized compounds with the receptor of COVID-19 main protease viral protein (PDB ID: 6lu7), the receptor of gram -ve bacteria (Escherichia coli, PDB ID: 1fj4) and the receptor of gram +ve bacteria (Staphylococcus aureus, PDB ID: 3q8u and Proteus PDB ID: 5i39) and with human DNA. Finally, in silico ADMET predictions was also examined.
Topics & Concepts
Protein Data Bank (RCSB PDB)ChemistryDocking (animal)CrystallographyCrystal structureOctahedral molecular geometryStereochemistryLigand (biochemistry)Escherichia coliProtein Data BankAntibacterial activityOctahedronProtein structureBacteriaReceptorBiochemistryGeneBiologyNursingMedicineGeneticsSynthesis and Characterization of Heterocyclic CompoundsMetal complexes synthesis and propertiesSynthesis and biological activity