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.

引用

页数：5

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