Emerging COVID- 19 Coronavirus and its Interaction and Simulation With N-(Glycine) and N-(Alanine) -Para Styrene Sulfonamide as New Drugs and Compare with Sulphadiazine, Sulfacetamide and Sulfathiazole

Emerging COVID- 19 Coronavirus and its Interaction and Simulation With N-(Glycine) and N-(Alanine) -Para Styrene Sulfonamide as New Drugs and Compare with Sulphadiazine, Sulfacetamide and Sulfathiazole. Biomed A new and modern method for investigation of covid-19 has been reported. In this study, simulation between coronavirus with the synthesized compounds as new drugs such as N-(glycine)-para styrene sulfonamide (GSS) and N-(alanine) - Para-styrene sulfonamide (ASS) was performed and compared with sulphadiazine (SDA), sulfacetamide (SAC), and sulfathiazole (STZ) as common drugs. Molecular docking has recently been used as a tool to gain insight into ligand–receptor interaction and display molecules for the binding affinities against a special receptor. Molecular docking calculations were performed on Auto Dock-Vina software. The 3D crystal structure of employed SARS-CoV spike glycoprotein (7ACD) as Covid-19 and receptor were obtained from Protein Data Bank. The empirical free energy and the Lamarckian Genetic Algorithm was applied for molecular docking 7ACDwith GSS and ASS as anti-infection agents was used for molecular docking simulation. In addition, these interactions were compared with sulphadiazine, sulfacetamide, and sulfathiazole modeling. That is shown biological properties of these new sulfonamides similar to sulphadiazine, sulfacetamide, and sulfathiazole.


Introduction
has been identified as a worldwide epidemic virus that causes an acute respiratory syndrome [1]. The virus (SARS-CoV-2) was first identified in December 2019 in Wuhan, China. The outbreak of coronavirus in China and other countries has alarmed the international community. The World Health Organization announced the prevalence and urgency of public health on January 20, 2020. Approximately, more than 2 million deaths have been attributed to COVID-19, making it one of the deadliest pandemics in history. In the first, no vaccine or drug was available to destroy the virus [2]. Since the first case of a novel coronavirus (COVID- 19), infection pneumonia was discovered in Wuhan, China, a series of confirmed cases of the COVID-19 were found in Beijing [3]. Due to the lack of immunity of the human body to this virus, which causes cell death and damage caused by it, the use of drugs to eradicate this illness is of special value [4]. Several drugs such as chloroquine, arbidol, remdesivir, and favipiravir used for the treatment of coronavirus disease [5] in the other ward, Glycan shield and structure prediction of spike glycoprotein and its interaction with human CD26 in the simulation method, was reported [6] that predict the structure of COVID-19 and significant its interaction with HIV-1 Tat protein derived N-terminal nonapeptide Trp2-Tat (1-DOI: 10.26717/BJSTR.2021.40.006409 9) bound to the active site of Dipeptidyl peptidase IV (CD26) [6]. In following these research, therapeutic strategies were recommended including: anti-viral [7][8][9][10] anti-inflammatory [11] drugs, antimalaria [12], and antirheumatic drugs [13]. This research made us eager that recommend the sulfonamide group as a useful and new drug and simulating them with 7ACD (COVID-19), as Spike glycoprotein. The aim of this article is to suggest the effectiveness of these drugs against COVID-19. We discuss the approaches for developing therapeutic to cope with this viral outbreak. Molecular docking was completed to identify the interaction of ASS and GSS with dimeric MERS-CoV spike glycoprotein (7ACD). Then, we have been found that ASS and GSS possess anti-infective properties.

Preparation the N-(glycine) -Para-Styrene Sulfonamide (GSS)
The synthetic method for the preparation of the GSS with chemical formula (C10H11NO4S) is as follows: In a 100 mL round bottomed flask, equipped with magnetic stirrer, 4.86 g para vinyl styrene sulfonyl chloride (24 mmol) in 50 mL CHCl3 as a solvent and 1.8 g glycine (24 mmol) were added. Then, 24 mL NaOH 1M was slowly added. Experimental details of GSS are described in Ref [14].

Preparation of N-(alanine) -Para-Styrene Sulfonamide (ASS)
The synthetic method for the preparation of the ASS with chemical formula (C11H13NO4S) is as follows: in a 100 mL roundbottomed flask, equipped with magnetic stirrer, 4.86 g p-styrene sulfonyl chloride (24 mmol) in 50 mL CHCl3 as a solvent and 2.14 g (S)-(+)-alanine (24 mmol) were placed. Then, 2.4 mL NaOH 1M was slowly added. Experimental details of ASS are described in Ref [15].

Computational Details
In the first step, the optimization of the ASS and GSS was performed using Gaussian 09 software at the Becke3-Lee-Yangparr (B3LYP) method level with a 6-311+G (d, p) basis set [16].
Secondly, the output of the geometry optimization for these ligands was applied for the docking process. In this work, the 3D Crystal  [18,19]. The graphical representation of ligand-receptor interaction was obtained using ligplot software [20].

The Disk Diffusion Method
A microbial suspension (1 ml) Staphylococcus aureus and Escherichia coli were applied separately over the surface of the agar plate, which was then incubated for 24 h at 37 °C in an autoclave.
Inhibitory zone values (diameter of inhibition) from disk diffusion tests and growth inhibition ring for PSS are reported in ref [14,15]. GSS and ASS biological studies showed that both Staphylococcus aureus and Escherichia coli were susceptible to ASS and GSS. The results of biological research show that ASS and GSS can be used to design and synthesize new drugs. Following this research, by modeling these sulfonamide compounds with coronavirus, we introduce these compounds as suitable drugs for the treatment of this virus as anti-infective agents.

Molecular Docking Studies
We decided to perform molecular docking simulation of the GSS, SDZ, and ASS against the 3D crystal structure of dimeric MERS-CoV spike glycoprotein was obtained from Protein Data Bank (PDB ID: 7ACD). Molecular docking is a significant investigation to understand the ligand-receptor interactions. The ligand was prepared for docking by B3LYP method 6-311+G (p,d)basis set.

Conclusion
We report the new method and modeling for the treatment of COVID -19. This research confirms the anti-infective properties of ASS and GSS compounds that have similar to sulphadiazne, sulfacetamide, and sulfathiazole structures. These modeling to show, ASS, GSS, SDA, SAC, and STZ have interaction with COVID -19.
These biological investigation results suggest ASS and GSS can be used for the design and synthesis of the new based-drug materials in order to coronavirus treatment. In addition, SDA, SAC, and STZ also have these properties.