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                                論文出處：

https://www.biorxiv.org/content/10.1101/2021.06.25.449609v1.full

Drug repurposing based on a Quantum-Inspired method versus classical
fingerprinting uncovers potential antivirals against SARS-CoV-2 including
vitamin B12

Remdesivir (RDV) 是目前唯一獲準用於人類使用的抗 SARS-CoV-2 抗病毒藥物。
通過模型演算後，發現 GS-6620 是兩種模型預測的最佳化合物，但 QUBO 模型預測
BMS-986094 位居第二。Tanimoto 模型預測了不同形式的鈷胺素，也稱為維生素 B12。

The COVID-19 pandemic has accelerated the need to identify new therapeutics
at pace, including through drug repurposing. We employed a Quadratic
Unbounded Binary Optimization (QUBO) model, to search for compounds similar
to Remdesivir (RDV), the only antiviral against SARS-CoV-2 currently approved
for human use, using a quantum-inspired device. We modelled RDV and compounds
present in the DrugBank database as graphs, established the optimal
parameters in our algorithm and resolved the Maximum Weighted Independent Set
problem within the conflict graph generated. We also employed a traditional
Tanimoto fingerprint model. The two methods yielded different lists of
compounds, with some overlap. While GS-6620 was the top compound predicted by
both models, the QUBO model predicted BMS-986094 as second best. The Tanimoto
model predicted different forms of cobalamin, also known as vitamin B12. We
then determined the half maximal inhibitory concentration (IC50) values in
cell culture models of SARS-CoV-2 infection and assessed cytotoxicity.
Lastly, we demonstrated efficacy against several variants including
SARS-CoV-2 Strain England 2 (England 02/2020/407073), B.1.1.7 (Alpha),
B.1.351 (Beta) and B.1.617.2 (Delta). Our data reveal that BMS-986094 and
different forms of vitamin B12 are effective at inhibiting replication of all
these variants of SARS-CoV-2. While BMS-986094 can cause secondary effects in
humans as established by phase II trials, these findings suggest that vitamin
B12 deserves consideration as a SARS-CoV-2 antiviral, particularly given its
extended use and lack of toxicity in humans, and its availability and
affordability. Our screening method can be employed in future searches for
novel pharmacologic inhibitors, thus providing an approach for accelerating
drug deployment.

維基百科已有GS-6620和維生素 B12頁面



維生素B12一詞有兩種不同含義。一是廣義上指一組含鈷化合物即鈷胺素（cobalamins）
：氰鈷胺（cyanocobalamin，經氰化物提純而成的人工成品）、羥鈷胺（
hydroxocobalamin，即維生素B12α）及維生素B12的兩種輔酶形式，甲鈷胺（


BMS-986094藥物識別公開頁面

https://www.wikidata.org/wiki/Q27263478













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