新型α-肼基膦酸：合成、表征、密度泛函理论研究及其对严重急性呼吸综合征冠状病毒2型主要蛋白酶潜在抑制作用的计算机模拟预测

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

作者信息

Benbouguerra Khalissa, Chafai Nadjib, Chafaa Salah, Touahria Youcef Islam, Tlidjane Hamida

机构信息

Laboratory of Electrochemistry of Molecular Materials and Complex (LEMMC). Department of Process Engineering, Faculty of Technology, University of Ferhat ABBAS Setif-1, El-Mabouda campus, 19000 Sétif, Algeria.

Département de Sciences Agronomiques, Faculté des Sciences de la Nature et de la Vie et des Sciences de la Terre et de l'Univers, Université Mohamed El Bachir El Ibrahimi de Bordj Bou Arréridj El-Anasser, 34030, Algeria.

出版信息

J Mol Struct. 2021 Sep 5;1239:130480. doi: 10.1016/j.molstruc.2021.130480. Epub 2021 Apr 21.

A new α-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 α-Hydrazinophosphonic acid for SARS-CoV-2 main protease (M) and RNA dependent RNA polymerase (RdRp) has been predicted using in silico docking.