Insight into the antiviral activity of synthesized schizonepetin derivatives: A theoretical investigation

被引：2
|
作者：
Baghban, Alireza [1 ]
Mosavi, Amir [2 ,3 ,4 ]
机构：
[1] Amirkabir Univ Technol, Dept Chem Engn, Mahshahr Campus, Mahshahr, Iran
[2] Duy Tan Univ, Inst Res & Dev, Da Nang 550000, Vietnam
[3] J Selye Univ, Dept Math, Komarno 94501, Slovakia
[4] Obuda Univ, Kalman Kando Fac Elect Engn, H-1034 Budapest, Hungary
来源：
SCIENTIFIC REPORTS | 2020年 / 10卷 / 01期
关键词：
CO OXIDATION REACTION; THERMODYNAMICS; TEMPERATURE;
D O I：
10.1038/s41598-020-65866-5
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
The antiviral activity of schizonepetin derivatives 1A-1C were investigated via theoretical methods and results are compared with experimental results. The derivatives 1 A and 1 C have the highest and the lowest antiviral activity, respectively. The interactions of derivatives 1A-1C and BN-nanotube are examined. Results show that, derivatives 1A-1C can effectively interact with BN-nanotube (9, 9) and their adsorptions are favorable. The energy of derivative 1 A is higher than derivatives 1B and 1 C. The derivative 1 A has highest absolute mu, omega and Delta N values and it has lowest absolute. value. Results show that, theoretical and experimental trends of antiviral activity of derivatives 1A-1C were similar, successfully.
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页数：5
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