Abstract
The recent new contagion coronavirus 2019 (COVID-19) disease is a new generation of severe acute respiratory syndrome coronavirus-2 SARS-CoV-2 which infected millions confirmed cases and hundreds of thousands death cases around the world so far. Molecular docking combined with molecular dynamics is one of the most important tools of drug discovery and drug design, which it used to examine the type of binding between the ligand and its protein enzyme. Global reactivity has important properties, which enable chemists to understand the chemical reactivity and kinetic stability of compounds. In this study, molecular docking and reactivity were applied for eighteen drugs, which are similar in structure to chloroquine and hydroxychloroquine, the potential inhibitors to angiotensin-converting enzyme (ACE2). Those drugs were selected from DrugBank. The reactivity, molecular docking and molecular dynamics were performed for two receptors ACE2 and [SARS-CoV-2/ACE2] complex receptor in two active sites to find a ligand, which may inhibit COVID-19. The results obtained from this study showed that Ramipril , Delapril and Lisinopril could bind with ACE2 receptor and [SARS-CoV-2/ACE2] complex better than chloroquine and hydroxychloroquine. This new understanding should help to improve predictions of the impact of such alternatives on COVID-19.Communicated by Ramaswamy H. Sarma.
Keywords: Angiotensin-converting enzyme 2 (ACE2); SARS-CoV-2; global reactivity; molecular docking; molecular dynamincs simulation.
【저자키워드】 SARS-CoV-2, molecular docking, Angiotensin-converting enzyme 2 (ACE2), global reactivity, molecular dynamincs simulation., 【초록키워드】 COVID-19, ACE2, coronavirus, Drug discovery, Chloroquine, Hydroxychloroquine, drug design, drugs, molecular docking, ACE2 receptor, drug, docking, molecular dynamics, severe acute respiratory syndrome Coronavirus, angiotensin-converting enzyme 2, Severe acute respiratory syndrome, Protein, stability, death cases, receptor, molecular, Coronavirus 2019, respiratory, DrugBank, inhibitor, disease, binding, compounds, Angiotensin-converting enzyme, Coronavirus-2, Ligand, angiotensin, Lisinopril, Contagion, kinetic, active sites, active site, death case, ramipril, confirmed case, acute respiratory syndrome, acute respiratory syndrome coronavirus, enzyme, complex, help, Delapril, IMPROVE, selected, performed, inhibit, applied, reactivity, 【제목키워드】 ACE2, docking, Molecular dynamics simulation, binding, approved drug, reactivity,