In-Silico Analysis of Molecular Modeling and Prediction of ADME/Tox Properties of 2,4-dinitro-N-[(E)-[(E)-3-(2-nitropenyl)prop-2-enyildene]amino]aniline Hydrazone (DNEAA) and its Manganese (II) Metal Complex as Potential Inhibitors of SARS-CoV-2 Protease

Abstract

The emergence of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) as the source of the worldwide coronavirus disease (COVID-19) pandemic has highlighted the importance of creating innovative medicines as long-term solutions to battle coronaviruses (CoVs). The goal of this research is to create a new hydrazone ligand and its metal complex, characterize the synthesized compounds using appropriate physical and spectroscopic techniques, and perform molecular docking, molecular dynamics simulations, and ADMETOX property prediction to gain a meaningful understanding of their biomolecular interactions. The findings suggested that LEU-37, HIS-100 VAL11, GLN 13, GLU46, LEU 12, VAL-15, VAL-25, and GLU-48 may play roles in the interaction of DNEAA and [Mn-(DNEAA)] with the active site of SARS-CoV-2. We therefore propose that the ligand (DNEAA) and its Mn(II) complex are strong inhibitors of the pathogenic NSP1 of the SARS-CoV-2 protease based on thorough in silico analysis.