|(1R,2S,5S)-N-((S)-1-氰基2-((S)-2-氧代吡咯烷-3-基)乙基)-3-((S)-3,3-二甲基-2-(2,2,2-三氟乙酰胺基)丁酰基)-6,6-二甲基-3-氮杂双环[3.1.0]己烷-2-甲酰胺|CsnPharm

CAS No.: 2628280-40-8

(1R,2S,5S)-N-((S)-1-Cyano-2-((S)-2-oxopyrrolidin-3-yl)ethyl)-3-((S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide Catalog No. CSN28746

Synonyms: brand name Paxlovid;PF-07321332

PF-07321332 is an orally active 3CL protease inhibitor, binding covalently and directly to the catalytic cysteine (Cys145) residue of the enzyme. It works as an anti-SARS-CoV-2 drug.

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技术信息

生物活性

描述Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the cause of the COVID-19 pandemic. The coronavirus 3-chymotrypsin-like protease (3CLpro) controls virus replication and is therefore considered a major target and promising opportunity for rational-based antiviral discovery with direct acting agents^[1]. PF-07321332 is an oral antiviral SARS-CoV-2-3CL protease inhibitor^[2]. The hydrogen bonds formed by lopinavir and ritonavir with 3CLpro are inconsistent and weak as compared with the interactions of 3CLpro with PF-07321332 and α-ketoamide. PF-07321332 showed more considerable binding energy toward 3CLpro, almost by 28 kJ/mol, and three times more than lopinavir and ritonavir. The interaction of PF-07321332 and α-ketoamide with the catalytic site residues may cause the distortion of the oxyanion hole in the reaction mechanism, and it may lead to the inhibition of 3CLpro in SARS-CoV-2. Compared with PF-07321332 and α-ketoamide, both antiretroviral drugs lopinavir and ritonavir manifested weaker interactions with 3CLpro, judging by binding energy values^[3]. PF-07321332 was strongly bonded to 3CLpro and capable to disrupt the His41–Cys145 catalytic dyad, which, together with the N-terminus residues 1 to 7, is thought to have a vital role in proteolytic activity^[4].
参考文献

[1] Koen Vandyck,Jerome Deval. Considerations for the discovery and development of 3-chymotrypsin-like cysteine protease inhibitors targeting SARS-CoV-2 infection. Curr Opin Virol. 2021. 49, 36-40.
[2] Teresa A Soucy,et al. An inhibitor of NEDD8-activating enzyme as a new approach to treat cancer. Nature. 2009. 458(7239), 732-6.
[3] Bilal Ahmad,et al. Exploring the Binding Mechanism of PF-07321332 SARS-CoV-2Protease Inhibitor through Molecular Dynamics and Binding Free Energy Simulations. Int J Mol Sci. 2021. 22(17), 9124.
[4] Mengist, H.M.; Dilnessa, T.; Jin, T. Structural Basis of Potential Inhibitors Targeting SARS-CoV-2 Main Protease. Front. Chem. 2021. 9, 622898.

实验方案

计算器摩尔计算器总药量计算器工作液计算器
储存液制备
- 1 mg
- 5 mg
- 10 mg
- 1 mM
- 2.0019 mL
- 10.0095 mL
- 20.0190 mL
- 5 mM
- 0.4004 mL
- 2.0019 mL
- 4.0038 mL
- 10 mM
- 0.2002 mL
- 1.0009 mL
- 2.0019 mL

技术信息

CAS号	2628280-40-8	储存条件	粉末 Keep in dark place,Sealed in dry,2-8°C 液体 -20°C:3-6 月 -80°C:12月
分子式	C23H32F3N5O4	运输	蓝冰
分子量	499.53	别名	brand name Paxlovid;PF-07321332

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(1R,2S,5S)-N-((S)-1-Cyano-2-((S)-2-oxopyrrolidin-3-yl)ethyl)-3-((S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide Catalog No. CSN28746

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