New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease

被引：61
|
作者：
Benbouguerra, Khalissa [1 ,2 ]
Chafai, Nadjib [1 ]
Chafaa, Salah [1 ]
Touahria, Youcef Islam [1 ]
Tlidjane, Hamida [1 ]
机构：
[1] Univ Ferhat ABBAS Setif 1, Dept Proc Engn, Lab Electrochem Mol Mat & Complex LEMMC, Fac Technol, El Mabouda Campus, Setif 19000, Algeria
[2] Univ Mohamed El Bachir El Ibrahimi Bordj Bou Arre, Dept Sci Agron, Fac Sci Nat & Vie & Sci Terre & Univers, El Anceur 34030, Algeria
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1239卷
关键词：
alpha-hydrazinophosphonic acid; Synthesis; Characterization; SARS-CoV-2 main protease; in silico docking; DFT; AMINO PHOSPHONATES; MILD-STEEL; DERIVATIVES; CORROSION; EFFICIENT; REMDESIVIR; CATALYSIS; FACILE;
D O I：
10.1016/j.molstruc.2021.130480
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A new a-Hydrazinophosphonic acid (HDZPA) has been synthesized and its molecular structure was determined using spectroscopic methods. The Density Functional Theory (DFT) at the B3LYP/6-31 G (d,p) level was utilized to determine the electronic properties, vibrational modes and active sites of the examined molecule. In this context, some quantum chemical parameters have been calculated in order to discuss the reactivity of the studied molecule. Also, the inhibition activity of the investigated alpha-Hydrazinophosphonic acid for SARS-CoV-2 main protease (M-pro) and RNA dependent RNA polymerase (RdRp) has been predicted using in silico docking. (C) 2021 Elsevier B.V. All rights reserved.
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页数：10
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