A Multifunctional Peptide From Bacillus Fermented Soybean for Effective Inhibition of SARS-CoV-2 S1 Receptor Binding Domain and Modulation of Toll Like Receptor 4: A Molecular Docking Study

• DOI: 10.3389/fmolb.2021.636647
• Publication Date: 2021-03-31T04:53:48Z
• Authors: Srichandan Padhi; Samurailatpam San...; Rounak Chourasia; Rajendra K. Labala; Sudhir P. Singh; Amit K. Rai
• Keywords: Docking (animal)

Fermented soybean products are traditionally consumed and popular in many Asian countries the northeastern part of India. To search for potential agents interruption Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) Spike glycoprotein 1 (S1) human angiotensin-converting enzyme (ACE2) receptor interactions, silico antiviral prospective peptides identified from proteome kinema was investigated. Soybean fermented using Bacillus licheniformis KN1G, amyloliquefaciens KN2G two different strains subtilis (KN2B KN2M). The were screened possible activity web servers (AVPpred meta-iAVP), binding interactions selected 44 further explored against receptor-binding domain (RBD) S1 protein (PDB ID: 6M0J) by molecular docking ZDOCK. results showed that a peptide ALPEEVIQHTFNLKSQ (P13) belonging to B. KN1G able make contacts with motif RBD blocking specific residues designated as critical (GLN493, ASN501) cell receptor. also observed have significant affinity towards toll like 4 (TLR4)/Myeloid Differentiation factor (MD2) 3FXI) complex known its essential role cytokine storm. energy properties docked complexes analyzed through Generalized Born model Solvent Accessibility method (MM/GBSA) HawkDock server. peptidyl amino acids GLU5, GLN8, PHE11, LEU13 contributed most P13-RBD binding. Similarly, ARG90, PHE121, LEU61, PHE126, ILE94 appeared be P13-TLR4/MD2 complex. findings study suggest soy prepared better used agents. could synthesized combination experimental studies validate effect on SARS-CoV-2-hACE2 interaction modulation TLR4 activity. Subsequently, hydrolysate comprising these prophylaxis viral diseases, including COVID-19.