The inactivation mechanism of chemical disinfection against SARS-CoV-2: From MD and DFT perspectives

Tan，Chunjian1,2,4; Gao，Chenshan3; Zhou，Quan3; Van Driel，Willem1; Ye，Huaiyu2,4,5; Zhang，Guoqi1

2020-11-01

10.1039/d0ra06730j

RSC Advances   影响因子和分区

2046-2069

2046-2069

Exploring effective disinfection methods and understanding their mechanisms on the new coronavirus is becoming more active due to the outbreak of novel coronavirus pneumonia (COVID-19) caused by severe acute respiratory coronavirus 2 (SARS-CoV-2). By combining molecular dynamics and first-principles calculations, we investigate the interaction mechanism of chemical agents with 3CL hydrolase of SARS-CoV-2. The radial distribution functions indicate that the biocidal ingredients are sensitive to the unsaturated oxygen atoms of 3CL hydrolase and their interactions remarkably depend on the concentration of the biocidal ingredients. Besides, we find that the adsorption performance of the active ingredients for the unsaturated oxygen atoms is superior to other styles of atoms. These computational results not only decipher the inactivation mechanism of chemical agents against SARS-CoV-2 from the molecule-level perspective, but also provide a theoretical basis for the development and application of new chemical methods with a high disinfection efficiency.

SCI ; EI

英语

其他

Key-Area Research and Development Program of GuangDong Province[2019B010131001] ; National Natural Science Foundation of China[51706029] ; National Key R&D Program of China[2018YFE0204600]

Chemistry

Chemistry, Multidisciplinary

WOS:000587926200055

ROYAL SOC CHEMISTRY

20204709499873

Molecular dynamics ; Oxygen ; Disinfection ; Calculations ; Hydrolases ; Distribution functions ; Atoms

Medicine and Pharmacology:461.6 ; Physical Chemistry:801.4 ; Chemical Products Generally:804 ; Organic Compounds:804.1 ; Mathematics:921 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3

2-s2.0-85096038691

Scopus

1.Electronic Components,Technology and Materials,Delft University of Technology,Delft,2628 CD,Netherlands
2.School of Microelectronics,Southern University of Science and Technology,Shenzhen,518055,China
3.Key Laboratory of Optoelectronic Technology and Systems,Education Ministry of China,College of Optoelectronic Engineering,Chongqing University,Chongqing,400044,China
4.Shenzhen Institute of Wide-Bandgap Semiconductors,Xili, Nanshan District, Shenzhen, Guangdong,No. 1088, Xueyuan Rd,China
5.Engineering Research Center of Integrated Circuits for Next-Generation Communications,Ministry of Education,Nanshan District, Shenzhen, Guangdong,China

Tan，Chunjian,Gao，Chenshan,Zhou，Quan,et al. The inactivation mechanism of chemical disinfection against SARS-CoV-2: From MD and DFT perspectives[J]. RSC Advances,2020,10(66):40480-40488.

Tan，Chunjian,Gao，Chenshan,Zhou，Quan,Van Driel，Willem,Ye，Huaiyu,&Zhang，Guoqi.(2020).The inactivation mechanism of chemical disinfection against SARS-CoV-2: From MD and DFT perspectives.RSC Advances,10(66),40480-40488.

Tan，Chunjian,et al."The inactivation mechanism of chemical disinfection against SARS-CoV-2: From MD and DFT perspectives".RSC Advances 10.66(2020):40480-40488.