Inhibitory efficiency of potential drugs against SARS-CoV-2 by blocking human angiotensin converting enzyme-2: Virtual screening and molecular dynamics study

Abdul Ashik Khan; Nabajyoti Baildya; Tanmoy Dutta; Narendra Nath Ghosh

doi:10.1016/j.micpath.2021.104762

Inhibitory efficiency of potential drugs against SARS-CoV-2 by blocking human angiotensin converting enzyme-2: Virtual screening and molecular dynamics study

Microb Pathog. 2021 Mar:152:104762. doi: 10.1016/j.micpath.2021.104762. Epub 2021 Jan 29.

Authors

Abdul Ashik Khan¹, Nabajyoti Baildya², Tanmoy Dutta³, Narendra Nath Ghosh⁴

Affiliations

¹ Department of Chemistry, University of Gour Banga, Mokdumpur, Malda, 732103, India. Electronic address: abdulashik0@gmail.com.
² Department of Chemistry, University of Kalyani, Kalyani, 741235, India. Electronic address: nabajyotibaildya@gmail.com.
³ Departments of Chemistry, JIS College of Engineering, Kalyani, 741235, India. Electronic address: dutta.tanmoy88@gmail.com.
⁴ Department of Chemistry, University of Gour Banga, Mokdumpur, Malda, 732103, India. Electronic address: ghosh.naren13@gmail.com.

Abstract

Till date millions of people are infected by SARS-CoV-2 throughout the world, while no potential therapeutics or vaccines are available to combat this deadly virus. Blocking of human angiotensin-converting enzyme 2 (ACE-2) receptor, the binding site of SARS-CoV-2 spike protein, an effective strategy to discover a drug for COVID-19. Herein we have selected 24 anti-bacterial and anti-viral drugs and made a comprehensive analysis by screened them virtually against ACE-2 receptor to find the best blocker by molecular docking and molecular dynamics studies. Analysis of results revealed that, Cefpiramide (CPM) showed the highest binding affinity of -9.1 kcal/mol. Furthermore, MD study for 10 ns and evaluation of parameters like RMSD, RMSF, radius of gyration, solvent accessible surface area analysis confirmed that CPM effectively binds and blocks ACE-2 receptor efficiently.

Keywords: ACE-2; COVID-19; CPM; Molecular dynamics simulation; SARS-CoV-2.

MeSH terms

Angiotensin II Type 2 Receptor Blockers / chemistry
Angiotensin II Type 2 Receptor Blockers / therapeutic use*
Antiviral Agents / chemistry
Antiviral Agents / therapeutic use*
COVID-19 Drug Treatment*
Drug Evaluation, Preclinical / methods*
Humans
Molecular Docking Simulation
Molecular Dynamics Simulation
SARS-CoV-2 / drug effects*

Substances

Angiotensin II Type 2 Receptor Blockers
Antiviral Agents