New bi-phosphonate derivative: Synthesis, characterization, antioxidant activity in vitro and via cyclic voltammetry mode and evaluation of its inhibition of SARS-CoV-2 main protease

In this study, we have synthesized a new molecule labeled HBPA. Its molecular structure was determined by spectroscopic methods such as: FT-IR, NMR (H-1, C-13 and P-31); our compound is subjected to two an-tioxidant activities assays: DPPH scavenging and ferric reducing antioxidant power (FRAP); in the results, HBPA was expanded remarkable inhibition when compared especially to standard BHT with values of 14.936 +/- 0.808 and 7.1486 +/- 0.0645 mu g/ml, respectively; in addition to the scavenging test of superoxide anion integrated in electrochemical process, it elucidated a strongly stable interaction towards the radi-cal by evaluating the thermodynamic descriptors (Gibbs free energy Delta G degrees and the binding constant K-b). Besides, the electrochemical behavior of HBPA was distinguished by an irreversible system and for the electrochemical regime adopted at the surface of the electrode; a diffusion governed by a slow charge transfer was deduced. The molecular docking of HBPA was conducted beside Chloroquine and the obtained results were indicated a significant binding with active sites of the SARS-CoV-2 main protease (M-pro). (C) 2023 Elsevier B.V. All rights reserved.

Automated summary

In this study, a new molecule called HBPA was synthesized and its molecular structure was determined using spectroscopic methods. The compound showed remarkable inhibition in antioxidant activities compared to the standard BHT. It also exhibited stable interaction with free radicals and a diffusion governed by a slow charge transfer. Molecular docking experiments indicated significant binding of HBPA with active sites of the SARS-CoV-2 main protease (M-pro).