Author: Natalia Fintelman-Rodrigues; Carolina Q. Sacramento; Carlyle Ribeiro Lima; Franklin Souza da Silva; André C. Ferreira; Mayara Mattos; Caroline S. de Freitas; Vinicius Cardoso Soares; Suelen da Silva Gomes Dias; Jairo R. Temerozo; Milene Miranda; Aline R. Matos; Fernando A. Bozza; Nicolas Carels; Carlos Roberto Alves; Marilda M. Siqueira; Patrícia T. Bozza; Thiago Moreno L. Souza
Title: Atazanavir inhibits SARS-CoV-2 replication and pro-inflammatory cytokine production Document date: 2020_4_5
ID: 6zk0ioep_9
Snippet: The targeting of the enzyme Mpro from SARS-CoV-2 by both ATV and LPV was evaluated by molecular modeling using a representative structure (PDB:6LU7). As shown in Figure 1 , ATV occupied the S1* and S1 regions, whereas LPV occupied S1* and S2 regions with calculated free energy scores for LPV and ATV of -59.87 and -65.49 Kcal/mol, respectively. The more spontaneous binding of ATV, suggested by its lower energy score, may be related to its projecte.....
Document: The targeting of the enzyme Mpro from SARS-CoV-2 by both ATV and LPV was evaluated by molecular modeling using a representative structure (PDB:6LU7). As shown in Figure 1 , ATV occupied the S1* and S1 regions, whereas LPV occupied S1* and S2 regions with calculated free energy scores for LPV and ATV of -59.87 and -65.49 Kcal/mol, respectively. The more spontaneous binding of ATV, suggested by its lower energy score, may be related to its projected ability to form hydrogens bonds with the amino acid residues Asn142, His164, and Glu166 in Mpro, whereas the binding of LPV depends on hydrophobic interactions ( Figure 2 ).
Search related documents:
Co phrase search for related documents- amino acid and free energy: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25
- amino acid and free energy score: 1, 2
- amino acid and hydrogen bond: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25
- amino acid and hydrogen bond form: 1
- amino acid and hydrophobic interaction: 1, 2, 3, 4, 5, 6
- amino acid and molecular modeling: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25
- amino acid and Mpro enzyme: 1, 2, 3
- amino acid residue and energy score: 1
- amino acid residue and free energy: 1, 2
- amino acid residue and hydrophobic interaction: 1
- amino acid residue and Mpro enzyme: 1
- energy score and free energy: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23
- energy score and free energy score: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18
- energy score and hydrogen bond: 1
- energy score and low energy score: 1, 2, 3, 4
- energy score and molecular modeling: 1
- energy score and Mpro enzyme: 1, 2
- free energy and hydrogen bond: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25
- free energy and hydrogen bond form: 1
Co phrase search for related documents, hyperlinks ordered by date