Designing new drug candidates as inhibitors against wild and mutant type neuraminidases: molecular docking, molecular dynamics and binding free energy calculations

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dc.contributor.authorKurt, Murat
dc.contributor.authorErcan, Selami
dc.contributor.authorPirinccioglu, Necmettin
dc.date.accessioned2024-04-24T16:24:37Z
dc.date.available2024-04-24T16:24:37Z
dc.date.issued2023
dc.departmentDicle Üniversitesien_US
dc.description.abstractInfluenza virus is the cause of the death of millions of people with about 3-4 pandemics every hundred years in history. It also turns into a seasonal disease, bringing about approximately 5-15% of the population to be infected and 290,000-650,000 people to die every year. These numbers reveal that it is necessary to be on the alert to work towards influenza in order to protect public health. There are FDA-approved antiviral drugs such as oseltamivir and zanamivir recommended by the World Center for Disease Prevention. However, after the recent outbreaks such as bird flu and swine flu, increasing studies have shown that the flu virus has gained resistance to these drugs. So, there is an urgent need to find new drugs effective against this virus. This study aims to investigate new drug candidates targeting neuraminidase (NA) for the treatment of influenza by using computer aided drug design approaches. They involve virtual scanning, de novo design, rational design, docking, MD, MMGB/PBSA. The investigation includes H1N1, H5N1, H2N2 and H3N2 neuraminidase proteins and their mutant variants possessing resistance to FDA-approved drugs. Virtual screening consists of approximately 30 thousand molecules while de novo and rational designs produced over a hundred molecules. These approaches produced three lead molecules with binding energies for both non-mutant (-34.84, -59.99 and -60.66 kcal/mol) and mutant (-40.40, -58.93, -76.19 kcal/mol) H2N2 NA calculated by MM-PBSA compared with those of oseltamivir -25.64 and -18.40 respectively. The results offer new drug candidates against influenza infection. Communicated by Ramaswamy H. Sarmaen_US
dc.identifier.doi10.1080/07391102.2022.2125440
dc.identifier.endpage7861en_US
dc.identifier.issn0739-1102
dc.identifier.issn1538-0254
dc.identifier.issue16en_US
dc.identifier.pmid36152997
dc.identifier.scopus2-s2.0-85139030143
dc.identifier.scopusqualityQ1
dc.identifier.startpage7847en_US
dc.identifier.urihttps://doi.org/10.1080/07391102.2022.2125440
dc.identifier.urihttps://hdl.handle.net/11468/16790
dc.identifier.volume41en_US
dc.identifier.wosWOS:000859005200001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoenen_US
dc.publisherTaylor & Francis Incen_US
dc.relation.ispartofJournal of Biomolecular Structure & Dynamics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectInfluenzaen_US
dc.subjectNeuraminidaseen_US
dc.subjectDrug Designen_US
dc.subjectMolecular Dockingen_US
dc.subjectMolecular Dynamicsen_US
dc.subjectBinding Free Energyen_US
dc.titleDesigning new drug candidates as inhibitors against wild and mutant type neuraminidases: molecular docking, molecular dynamics and binding free energy calculationsen_US
dc.titleDesigning new drug candidates as inhibitors against wild and mutant type neuraminidases: molecular docking, molecular dynamics and binding free energy calculations
dc.typeArticleen_US

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