Traditional herbal compounds as candidates to inhibit the SARS-CoV-2 main protease: an in silico study.
de Oliveira OV, Cristina Andreazza Costa M, Marques da Costa R, Giordano Viegas R, Paluch AS, Miguel Castro Ferreira M.
de Oliveira OV, et al.
J Biomol Struct Dyn. 2023 Mar;41(5):1603-1616. doi: 10.1080/07391102.2021.2023646. Epub 2022 Jan 4.
J Biomol Struct Dyn. 2023.
PMID: 36719113
The average deltaG(binding) values, calculated by the MM/PBSA method, were -41.7, -55.8, -45.2, -38.7, -49.3, and -57.9 kcal/mol for the PHY-M(pro), MAM-M(pro), WPC-M(pro), CEP-M(pro), TRI-M(pro), and TET-M(pro) complexes, respectively. ...
The average deltaG(binding) values, calculated by the MM/PBSA method, were -41.7, -55.8, -45.2, -38.7, -49.3, and -57.9 kcal/mol for the …