tetano
Editor, Senior Moderator
Struct Chem
. 2023 Jan 25;1-14.
doi: 10.1007/s11224-023-02125-z. Online ahead of print.
Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach
Naveen Dhingra[SUP] 1 [/SUP], Ravindra Bhardwaj[SUP] 2 [/SUP], Uma Bhardwaj[SUP] 3 [/SUP], Kapish Kapoor[SUP] 4 [/SUP]
Affiliations
Abstract
COVID-19 which is caused by the severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) has been declared pandemic in 2019. Though there is development of vaccines but there is an emergence requirement of drugs against SARS-CoV-2. Antiviral peptides can be rationally created and improved based on the known structures of viral proteins and their biological targets. In the given study, small peptide inhibitors with three amino acids are designed and docked against SARS-CoV-2 coronavirus using molecular docking approach. All the designed peptides bind at the active site but the highest binding affinity was observed for HisGluAsp. Molecular dynamics was performed to validate the stability and interactions of compound. The molecule has followed the druglikeness properties and with highest probability of being absorbed by the gastrointestinal tract. The results of the current investigation point to the possibility that the identified small peptides may prevent SARS-CoV-2 infection, although additional wet-lab tests are still required to confirm these results.
Keywords: Coronavirus; Docking; Dynamics; MM-PBSA; Small peptide inhibitors.
. 2023 Jan 25;1-14.
doi: 10.1007/s11224-023-02125-z. Online ahead of print.
Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach
Naveen Dhingra[SUP] 1 [/SUP], Ravindra Bhardwaj[SUP] 2 [/SUP], Uma Bhardwaj[SUP] 3 [/SUP], Kapish Kapoor[SUP] 4 [/SUP]
Affiliations
- PMID: 36714014
- PMCID: PMC9875775
- DOI: 10.1007/s11224-023-02125-z
Abstract
COVID-19 which is caused by the severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) has been declared pandemic in 2019. Though there is development of vaccines but there is an emergence requirement of drugs against SARS-CoV-2. Antiviral peptides can be rationally created and improved based on the known structures of viral proteins and their biological targets. In the given study, small peptide inhibitors with three amino acids are designed and docked against SARS-CoV-2 coronavirus using molecular docking approach. All the designed peptides bind at the active site but the highest binding affinity was observed for HisGluAsp. Molecular dynamics was performed to validate the stability and interactions of compound. The molecule has followed the druglikeness properties and with highest probability of being absorbed by the gastrointestinal tract. The results of the current investigation point to the possibility that the identified small peptides may prevent SARS-CoV-2 infection, although additional wet-lab tests are still required to confirm these results.
Keywords: Coronavirus; Docking; Dynamics; MM-PBSA; Small peptide inhibitors.