Journal: Biomolecules

Article Title: In Silico Comparative Analysis of Ivermectin and Nirmatrelvir Inhibitors Interacting with the SARS-CoV-2 Main Protease

doi: 10.3390/biom14070755

Figure Lengend Snippet: Analysis of the frontier molecular orbitals (FMOs) of Ivermectin and Nirmatrelvir, depicting their LUMOs and HOMOs, and the energy GAPs (eV) between them.

Article Snippet: We investigated the electronic properties of Ivermectin and Nirmatrelvir using density functional theory (DFT) and frontier molecular orbital (FMO) analyses within the Gaussian 16 software suite, Gaussian, Inc., Wallingford, CT, USA [ ].

Techniques:

Journal: Biomolecules

Article Title: In Silico Comparative Analysis of Ivermectin and Nirmatrelvir Inhibitors Interacting with the SARS-CoV-2 Main Protease

doi: 10.3390/biom14070755

Figure Lengend Snippet: AutoDock Vina binding affinity (ΔG) and RMSD upper bound/lower bound for Ivermectin/M pro(A) complex.

Article Snippet: We investigated the electronic properties of Ivermectin and Nirmatrelvir using density functional theory (DFT) and frontier molecular orbital (FMO) analyses within the Gaussian 16 software suite, Gaussian, Inc., Wallingford, CT, USA [ ].

Techniques: Binding Assay

Journal: Biomolecules

Article Title: In Silico Comparative Analysis of Ivermectin and Nirmatrelvir Inhibitors Interacting with the SARS-CoV-2 Main Protease

doi: 10.3390/biom14070755

Figure Lengend Snippet: Crystal structure of Nirmatrelvir and M pro(A) from RCSB PDB Protein Data Bank ( up ) and structure of Ivermectin and M pro(A) from molecular docking ( down ). The blue-to-red color band represents the orientation from the N-terminus to the C-terminus of M pro(A) .

Article Snippet: We investigated the electronic properties of Ivermectin and Nirmatrelvir using density functional theory (DFT) and frontier molecular orbital (FMO) analyses within the Gaussian 16 software suite, Gaussian, Inc., Wallingford, CT, USA [ ].

Techniques:

Journal: Biomolecules

Article Title: In Silico Comparative Analysis of Ivermectin and Nirmatrelvir Inhibitors Interacting with the SARS-CoV-2 Main Protease

doi: 10.3390/biom14070755

Figure Lengend Snippet: Root-mean-square deviation ( a ), root-mean-square fluctuation ( b ), radius of gyration ( c ), binding free energy ( d ), and number of hydrogen bonds ( e , f ) of M pro(A) in the Apo form and complex with Nirmatrelvir and Ivermectin throughout the 100 ns simulation.

Article Snippet: We investigated the electronic properties of Ivermectin and Nirmatrelvir using density functional theory (DFT) and frontier molecular orbital (FMO) analyses within the Gaussian 16 software suite, Gaussian, Inc., Wallingford, CT, USA [ ].

Techniques: Binding Assay

Journal: Biomolecules

Article Title: In Silico Comparative Analysis of Ivermectin and Nirmatrelvir Inhibitors Interacting with the SARS-CoV-2 Main Protease

doi: 10.3390/biom14070755

Figure Lengend Snippet: By employing the optimal docking pose (see ), we examined snapshots at 0 ns ( a , b ), 50 ns ( c , d ), and 100 ns ( e , f ). These depictions reveal a significant disparity in the conformational flexibility: while both ligands consistently maintained their binding to M pro(A) throughout the simulations, Nirmatrelvir exhibited a markedly more pronounced conformational variation compared with Ivermectin. The red, black, cyan, blue, and grey spheres represent the oxygen, carbon, fluorine, nitrogen, and hydrogen atoms, respectively.

Article Snippet: We investigated the electronic properties of Ivermectin and Nirmatrelvir using density functional theory (DFT) and frontier molecular orbital (FMO) analyses within the Gaussian 16 software suite, Gaussian, Inc., Wallingford, CT, USA [ ].

Techniques: Binding Assay

Journal: Biomolecules

Article Title: In Silico Comparative Analysis of Ivermectin and Nirmatrelvir Inhibitors Interacting with the SARS-CoV-2 Main Protease

doi: 10.3390/biom14070755

Figure Lengend Snippet: Interactions of Nirmatrelvir and Ivermectin with M pro(A) at 0 ns ( a , b ), 50 ns ( c , d ), and 100 ns ( e , f ). The red, black, cyan, and blue spheres represent the oxygen, carbon, fluorine, and nitrogen atoms, respectively.

Article Snippet: We investigated the electronic properties of Ivermectin and Nirmatrelvir using density functional theory (DFT) and frontier molecular orbital (FMO) analyses within the Gaussian 16 software suite, Gaussian, Inc., Wallingford, CT, USA [ ].

Techniques: