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المؤلفKhan S.
المؤلفHussain A.
المؤلفVahdani Y.
المؤلفKooshki H.
المؤلفMahmud Hussen B.
المؤلفHaghighat S.
المؤلفFatih Rasul M.
المؤلفJamal Hidayat H.
المؤلفHasan, Anwarul
المؤلفEdis Z.
المؤلفHaj Bloukh S.
المؤلفKasravi S.
المؤلفMahdi Nejadi Babadaei M.
المؤلفSharifi M.
المؤلفBai Q.
المؤلفLiu J.
المؤلفHu B.
المؤلفAkhtari K.
المؤلفFalahati M.
تاريخ الإتاحة2022-05-21T10:18:26Z
تاريخ النشر2021
اسم المنشورArabian Journal of Chemistry
المصدرScopus
المعرّفhttp://dx.doi.org/10.1016/j.arabjc.2021.103353
معرّف المصادر الموحدhttp://hdl.handle.net/10576/31260
الملخصThe aim of this study was to investigate the mechanism of interaction between quercetin-3-O-sophoroside and different SARS-CoV-2?s proteins which can bring some useful details about the control of different variants of coronavirus including the recent case, Delta. The chemical structure of the quercetin-3-O-sophoroside was first optimized. Docking studies were performed by CoV disease-2019 (COVID-19) Docking Server. Afterwards, the molecular dynamic study was done using High Throughput Molecular Dynamics (HTMD) tool. The results showed a remarkable stability of the quercetin-3-O-sophoroside based on the calculated parameters. Docking outcomes revealed that the highest affinity of quercetin-3-O-sophoroside was related to the RdRp with RNA. Molecular dynamic studies showed that the target E protein tends to be destabilized in the presence of quercetin-3-O-sophoroside. Based on these results, quercetin-3-O-sophoroside can show promising inhibitory effects on the binding site of the different receptors and may be considered as effective inhibitor of the entry and proliferation of the SARS-CoV-2 and its different variants. Finally, it should be noted, although this paper does not directly deal with the exploring the interaction of main proteins of SARS-CoV-2 Delta variant with quercetin-3-O-sophoroside, at the time of writing, no direct theoretical investigation was reported on the interaction of ligands with the main proteins of Delta variant. Therefore, the present data may provide useful information for designing some theoretical studies in the future for studying the control of SARS-CoV-2 variants due to possible structural similarity between proteins of different variants
اللغةen
الناشرElsevier B.V.
الموضوعCOVID-19
Molecular docking
Molecular dynamic
Quercetin-3-O-sophoroside
SARS-CoV-2
Variants
العنوانExploring the interaction of quercetin-3-O-sophoroside with SARS-CoV-2 main proteins by theoretical studies: A probable prelude to control some variants of coronavirus including Delta
النوعArticle
رقم العدد10
رقم المجلد14
dc.accessType Abstract Only


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