The molecular dynamics simulation of coronavirus- based compound (6OHW structure) interaction with interferon beta-1a protein at different temperatures and pressures: Virus destruction process

dc.authorscopusid 59032628600
dc.authorscopusid 23488650600
dc.authorscopusid 56011028300
dc.authorscopusid 59215148000
dc.authorscopusid 58524548400
dc.authorscopusid 59203567600
dc.authorscopusid 23028598900
dc.authorwosid Eftekhari, SeyedAli/AAG-3342-2019
dc.authorwosid Aljaafari, Haydar/AAG-6533-2021
dc.contributor.author Sun, Di
dc.contributor.author Gataa, Ibrahim Saeed
dc.contributor.author Aljaafari, Haydar A. S.
dc.contributor.author Cardenas, Maritza Lucia Vaca
dc.contributor.author Kazem, Tareq Jwad
dc.contributor.author Mohammed, Abrar A.
dc.contributor.author Eftekhari, S. Ali
dc.date.accessioned 2024-09-11T07:41:13Z
dc.date.available 2024-09-11T07:41:13Z
dc.date.issued 2024
dc.department Okan University en_US
dc.department-temp [Sun, Di] First Hosp Jilin Univ, Gen Surg Ctr, Dept Colorectal & Anal Surg, Changchun 130021, Peoples R China; [Gataa, Ibrahim Saeed] Warith Al Anbiyaa Univ, Karbala, Iraq; [Aljaafari, Haydar A. S.] Univ Technol Baghdad, Dept Chem Engn, Baghdad, Iraq; [Cardenas, Maritza Lucia Vaca] Escuela Super Politecn Chimborazo ESPOCH, Fac Ciencias Pecuarias, Panamericana Sur Km 1 1-2, Riobamba 060155, Ecuador; [Kazem, Tareq Jwad] Al Mustaqbal Univ, Sci Affairs Dept, Hillah 51001, Babylon, Iraq; [Mohammed, Abrar A.] Al Amarah Univ Coll, Dept Med Devices Technol Engn, Maysan, Iraq; [Salahshour, Soheil] Istanbul Okan Univ, Fac Engn & Nat Sci, Istanbul, Turkiye; [Salahshour, Soheil] Bahcesehir Univ, Fac Engn & Nat Sci, Istanbul, Turkiye; [Salahshour, Soheil] Lebanese Amer Univ, Dept Comp Sci & Math, Beirut, Lebanon; [Eftekhari, S. Ali] Islamic Azad Univ, Dept Mech Engn, Khomeinishahr Branch, Khomeinishahr, Iran en_US
dc.description.abstract The Interferon beta-1a protein is a cytokine in the Interferon family that is used to treat a variety of ailments. Molecular Dynamics simulation was used to characterize the atomic disintegration of 6OHW structure of a corona virus-based compound with Interferon beta-1a protein in this computational study. Molecular Dynamics simulation results on the atomic evolution of the 6OHW structure were presented with estimating physical variables. Physically, our simulations showed the attraction forces between the virus and the atomic protein in the presence of H2O molecules, resulting in viral annihilation after t = 10 ns. The molecular dynamics package's initial pressure and temperature (Temp) changes were important for virus-protein system evolution. Numerically, increasing primary T and P from 300 K and 1 bar to 350 K and 5 bar reduced the atomic distance between virus and protein structures from 10 & Aring; to 2.71 & Aring; and 2.45 & Aring;. Bonding energy was another reported physical quantity in our Molecular Dynamics simulation work. The atomic parameter ranged from 152.57 kcal/mol to 148.54 kcal/mol due to changes in initial Temp and pressure. Ultimately, the diffusion coefficient of protein being simulated inside the atomic virus changed from 0.48 mu m2/s to 0.59 mu m2/s. This calculation demonstrated the suitable conduct of simulated protein throughout virus destruction process. en_US
dc.description.woscitationindex Science Citation Index Expanded
dc.identifier.citationcount 0
dc.identifier.doi 10.1016/j.icheatmasstransfer.2024.107796
dc.identifier.issn 0735-1933
dc.identifier.issn 1879-0178
dc.identifier.scopus 2-s2.0-85198315068
dc.identifier.scopusquality Q1
dc.identifier.uri https://doi.org/10.1016/j.icheatmasstransfer.2024.107796
dc.identifier.uri https://hdl.handle.net/20.500.14517/6234
dc.identifier.volume 157 en_US
dc.identifier.wos WOS:001270446400001
dc.identifier.wosquality Q1
dc.institutionauthor Salahshour S.
dc.language.iso en
dc.publisher Pergamon-elsevier Science Ltd en_US
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.rights info:eu-repo/semantics/closedAccess en_US
dc.scopus.citedbyCount 0
dc.subject Beta-1a protein en_US
dc.subject Corona virus en_US
dc.subject 6OHW structure en_US
dc.subject Computer simulation en_US
dc.subject Molecular dynamics en_US
dc.subject Atomic interaction en_US
dc.subject Atomic destruction en_US
dc.title The molecular dynamics simulation of coronavirus- based compound (6OHW structure) interaction with interferon beta-1a protein at different temperatures and pressures: Virus destruction process en_US
dc.type Article en_US
dc.wos.citedbyCount 0

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