【摘 要】
:
Almost everyone is susceptible to the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), an RNA virus, which can cause many symptoms and even death a
【机 构】
:
College of Pharmaceutical Sciences, Gannan Medical University, Ganzhou 341000, China;School of Basic
论文部分内容阅读
Almost everyone is susceptible to the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), an RNA virus, which can cause many symptoms and even death among high-risk individuals [1,2].The main protease (Mpro, also known as 3CLpro) is a cysteine protease essential for producing infectious virions and thus,an attractive target for drug development.Up to now, many studies using either in silico ligand docking or drug discovery based on available structures have been performed to discover new Mpro-inhibiting agents [3,4].However, most studies have used either peptidomimetics or covalent inhibitors for Mpro, which may introduce non-specific reactions with host proteins.Here, we presented the structure of shikonin in a non-covalent binding configuration with Mpro and compared it with covalent bonding structures in pursuit of novel scaffolds capable of inhibiting the main protease.rnAs shown in Fig.1, the crystal structure of Mpro in complex with shikonin (ShiMpro) is resolved at 2.45 (A) (Fig.1a and Table S1 online),and shikonin binds to only one of the protomers (i.e., protomer A) despite their overall structural similarity (Fig.S1 online, Supplementary materials and methods online).ShiMpro shows the same overall fold as for the apo structure of Mpro at pH 7.5 (apoMpro)[5].The root mean square (RMS) difference of equivalent Cα positions between apo and ShiMpro is ~ 0.3 (A) (Fig.1b).
其他文献
Bucky ball (Buc) is involved in germ plasm (GP) assembly during early zebrafish development by regu-lating GP mRNA expression via an unknown mechanism.The prese
Coronavirus disease 2019 (COVID-19),caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2),has become a global pandemic.Clinical evidence sugges
利用分辨率为30 m的先进星载热发射和反射辐射仪全球数字高程模型数据,选取绝对高程、相对高程构建东秦岭高程形态等级体系;选取坡度、地形起伏度、地面粗糙度构建东秦岭起伏形态等级体系;采用GIS空间叠加法,构建东秦岭地貌形态等级体系,对东秦岭的地貌形态的空间特征进行分析.结果表明,东秦岭高程形态分为低山、低中山、中山、中高山、高山5类,起伏形态分为微起伏、小起伏、微中起伏、中起伏、微大起伏、大起伏6类
Developing a high-rate Li metal anode with superior reversibility is a prerequisite for fast-charging Li metal batteries.However,the build-up of large concentra
In recent years, much work has been directed to the development of technologies to enable the long-term goal of scalable, universal quantum computers.This effor
Mid-infrared (mid-IR) single photon detectors have broad applications in science and technology, such as biomolecular spectrum analysis [1] and astronomical obs
Kesterite Cu2ZnSn(S,Se)4 (CZTSSe) thin films are attractive due to environmental-friendly and earth-abundant constituents, and superior optoelectronic propertie
The novel phenomena in nanophotonic materials,such as the angle-dependent reflection and negative refraction effect,are closely related to the photonic dispersi
Perovskite solar cells (PSCs) commonly exhibit significant performance degradation due to ion migration through the top charge transport layer and ultimately me
Maternal stress during pregnancy is prevailing worldwide,which exposes fetuses to intrauterine hyper glucocorticoids (GC),programming offspring to obesity and m