化学
广谱
烷基
半胱氨酸蛋白酶
立体化学
半胱氨酸
蛋白酶
班级(哲学)
酶
生物化学
组合化学
有机化学
人工智能
计算机科学
作者
Anirban Ghoshal,John D. Sears,Mohammad Anwar Hossain,Edwin G. Tse,Stefanie Howell,Jane Burdick,Noah L. Morales,Sabian A. Martinez,Isabella Law,Zachary J. Streblow,Daniel N. Streblow,Rafael M. Couñago,Nathaniel J. Moorman,Mark T. Heise,Timothy M. Willson
标识
DOI:10.1021/acs.jmedchem.5c01802
摘要
The emergence of mosquito-borne alphaviruses that cause chronic arthritis or encephalitis underscores the urgent need for broad-spectrum antiviral therapeutics. The viral nsP2 cysteine protease, which is essential for alphavirus replication, is a promising antiviral target. Vinyl sulfone covalent inhibitors potently inhibit nsP2 protease but suffer from glutathione reactivity and species-dependent systemic clearance catalyzed by glutathione S-transferase. To address these liabilities, we explored alternative electrophilic warheads and identified acetamide inhibitors bearing N-alkyl sulfamate warheads with improved biochemical and antiviral profiles. 2-((5-(2-Ethoxyphenyl)-1H-pyrazol-3-yl)amino)-2-oxoethyl methylsulfamate emerged as a lead compound with potency against New and Old World alphaviruses, low GSH reactivity, and proteome-wide selectivity. Despite its promising antialphaviral activity, 2-((5-(2-ethoxyphenyl)-1H-pyrazol-3-yl)amino)-2-oxoethyl methylsulfamate exhibited rapid clearance due to hepatic glucuronidation. Structure-activity studies revealed modifications that improve metabolic stability while retaining antiviral activity. These findings introduce sulfamate acetamides as a new class of covalent nsP2 protease inhibitors and direct-acting pan-alphavirus drugs.
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