Interaction of SARS-CoV-2 spike protein with angiotensin converting enzyme inhibitors and selected compounds from the chemical entities of biological interest

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dc.contributor.authorAminu, Suleiman
dc.contributor.authorIbrahim, Mohammed Auwal
dc.contributor.authorSallau, Abdullahi Balarabe
dc.date.accessioned2023-04-29T09:48:44Z
dc.date.available2023-04-29T09:48:44Z
dc.date.issued2021-08-25
dc.description.abstractBackground Recent COVID-19 outbreak has prompted the search of novel therapeutic agents to treat the disease. The initial step of the infection involves the binding of the virus through the viral spike protein with the host angiotensin converting enzyme 2 (ACE2). In this study, the interaction of some ACE or ACE2 inhibitors and their analogues as well as selected compounds with the viral spike protein as a strategy to hinder viral-ACE2 interaction were investigated. SARS-CoV-2 spike protein as well as the ligands were retrieved from protein databank and ChEBI database respectively. The molecules were prepared before initiating the virtual screening using PyRx software. Discovery studio was used to further visualize the binding interactions between the compounds and the protein. Results The ACE inhibitors and their analogues fosinopril (1-), fosinopril and moexipril have the best binding affinity to the protein with binding energies < - 7.0 kcal/mol while non-flavonoid stilben-4-ol binds with free binding energy of - 7.1 kcal/mol. Others compounds which belong to either the flavonoids, terpenes and alkaloid classes also have binding energies < - 7.0 kcal/mol. Such high binding energies were enhanced via hydrogen bond (h-bond) interactions in addition to other interactions observed between the compounds and the amino acid residues of the protein. Conclusions The ACE inhibitors and their analogues as well as the selected compounds could serve as inhibitors of the spike protein as well as lead in drug discovery processes to target the SARS-CoV-2 virus.en_US
dc.description.sponsorshipACE: Neglected Tropical Diseases and Forensic Biotechnologyen_US
dc.identifier.issn2314-8535
dc.identifier.urihttp://hdl.handle.net/123456789/1637
dc.language.isoenen_US
dc.publisherSpringer Natureen_US
dc.relation.ispartofseriesBeni-Suef Univ J Basic Appl Sci;(2021) 10:48
dc.subjectAhmadu Bello Universityen_US
dc.subjectACENTDFBen_US
dc.subjectAngiotensin converting enzymeen_US
dc.subjectFlavonoidsen_US
dc.titleInteraction of SARS-CoV-2 spike protein with angiotensin converting enzyme inhibitors and selected compounds from the chemical entities of biological interesten_US
dc.typeArticleen_US
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