First Report on In-silico de novo Design and Interaction studies on
Novel COVID-19 Proteins
Abstract
The paper presents the incorporation of in silico missenses and
studies the effect of missenses to understand its effect on the
Ligand-Protein interactions, of COVID-19 protein. In silico
protein-ligand interaction, studies are being used to understand and
investigate the drug-likeness of various molecules. 19 novel COVID-19
proteins are designed by inducing in silico missenses by mutating
N691 amino acid residue in 7bv2 protein, the only residue forming H-bond
with the ligand molecule in the parent protein. The work illustrates the
effects of in silico-induced mutation on various interactions
such as H-Bond, VDW, π-alkyl interactions, and changes in the number and
type of surrounding amino acid residues. The results have suggested a
common pattern of behavior on mutation with T, V, W, and Y. Further, it
is observed that the number and type of amino acid residues increase on
mutation, suggesting future possibilities to understand the effect of
natural mutation on the binding of a ligand molecule with the protein.