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Drug Repurposing for Covid-19 Using ...

Oztas, Deniz Yasar.

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Drug Repurposing for Covid-19 Using Molecular Docking Tools.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Drug Repurposing for Covid-19 Using Molecular Docking Tools./
作者:	Oztas, Deniz Yasar.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2021,
面頁冊數:	135 p.
附註:	Source: Masters Abstracts International, Volume: 83-01.
Contained By:	Masters Abstracts International83-01.
標題:	Bioinformatics. -
電子資源:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28548622
ISBN:	9798516952586

Drug Repurposing for Covid-19 Using Molecular Docking Tools.
Oztas, Deniz Yasar.

Drug Repurposing for Covid-19 Using Molecular Docking Tools. - Ann Arbor : ProQuest Dissertations & Theses, 2021 - 135 p.

Source: Masters Abstracts International, Volume: 83-01.

Thesis (M.Sc.)--Chapman University, 2021.

This item must not be sold to any third party vendors.

Since severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is highly contagious and mortal, finding a treatment is time critical. Drug repurposing is probably the quickest and safest approach in our arsenal. However, testing every drug in a brute force manner would require a lot of resources, and a more sophisticated method is required to filter possible candidates. Since several molecules have already been shown to be effective against SARS-CoV-2 in wet-lab experiments, choosing drugs with similar characteristics would increase our chances of success. In this study, we compare the molecular docking results of FDA-approved drugs from the ZINC database against the molecules with positive experimental results. AutoDock Vina was used to dock the molecules against the SARS-CoV-2 spike receptor bound to the ACE2 receptor (6M0J). Results were pre-filtered to 50 candidates according to their binding affinities and the 10 most promising molecules that have similar interactions with the experimental drugs were identified. Then, the 10 molecules were docked against B.1.1.7, B.1.351, and P.1 variants, and their inhibition potentials were discussed. According to the results, we conclude that some molecules that inhibit the wild type also have the potential to inhibit the variants as well. However, further experimental and clinical studies are needed.

ISBN: 9798516952586Subjects--Topical Terms:

553671
Bioinformatics.
Subjects--Index Terms:

Covid-19

Drug Repurposing for Covid-19 Using Molecular Docking Tools.
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