Article title: An investigation for the interaction of gamma oryzanol with the Mpro of SARS-CoV-2 to combat COVID-19: DFT, molecular docking, ADME and molecular dynamics simulations
Authors: Raman, A. P. S., Singh, M. B., Vishvakarma, V. K., Jain, P., Kumar, A., Sachdeva, S., Kumari, K., & Singh, P.
Journal: Journal of Biomolecular Structure and Dynamics
DOI: http://dx.doi.org/10.1080/07391102.2022.2029770
The author post-publication had noticed errors in the , and supplementary files. The text in the abstract and PDF has also been updated. These have now been replaced and republished.
The changes in text are listed below:
The below sentence was updated in the abstract:
…It forms conventional hydrogen bonds with the CYS145 (2.51 Å), LEU141 (3.01 Å) and SER144 (3.09 Å); forms C-H bonds with PHE140 (3.37 Å) and HIS163 (2.91 Å), forms alkyl interactions with ALA191 (3.59 and 4.74 Å), CYS145 (4.90 Å)…
The last paragraph under the section heading, “Molecular docking” was updated and the updated text is given below:
Different interaction of the GO with different amino-acids of Mrpo of nCoV are given in Table 2. There is conventional hydrogen bonding, C-H types and alkyl iteraction and these are obtained on using discovery studio. It forms conventional hydrogen bonds with the CYS145 (2.51 Å), LEU141 (3.01 Å) and SER144 (3.09 Å); forms C-H bonds with PHE140 (3.37 Å) and HIS163 (2.91 Å), forms alkyl interactions with ALA191 (3.59 and 4.74 Å), CYS145 (4.90 Å).
The updated figure and table are listed below:
Figure 2. Two and three dimensional docked poses of best pose of the GO with Mpro of nCoV.
Table 2. Various interaction of the GO with amino-acids of Mpro of nCoV.