"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"

E. Mehdipour
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Abstract

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.
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新出现的COVID- 19冠状病毒及其与N-(甘氨酸)和N-(丙氨酸)-对苯乙烯磺酰胺作为新药的相互作用和模拟,并与磺胺嘧啶、磺胺乙酰胺和磺胺噻唑的比较
新出现的COVID- 19冠状病毒及其与N-(甘氨酸)和N-(丙氨酸)-对苯乙烯磺酰胺作为新药的相互作用和模拟,并与磺胺嘧啶、磺胺乙酰胺和磺胺噻唑的比较。报道了一种新的、现代的covid-19调查方法。本研究模拟了冠状病毒与N-(甘氨酸)-对苯乙烯磺酰胺(GSS)和N-(丙氨酸)-对苯乙烯磺酰胺(ASS)等合成化合物作为新药的关系,并与磺胺嘧啶(SDA)、磺胺乙酰胺(SAC)和磺胺噻唑(STZ)作为常用药物进行了比较。分子对接最近被用作了解配体-受体相互作用和显示分子对特殊受体的结合亲和力的工具。在Auto Dock-Vina软件上进行分子对接计算。利用蛋白数据库获得SARS-CoV刺突糖蛋白(7ACD)作为新冠病毒和受体的三维晶体结构。采用经验自由能和拉马克遗传算法进行分子对接,7acd以GSS和ASS为抗感染剂进行分子对接模拟。此外,将这些相互作用与磺胺嘧啶、磺胺乙酰胺和磺胺噻唑模型进行了比较。结果表明,这些新型磺胺类化合物具有与磺胺嘧啶、磺胺乙酰胺和磺胺噻唑相似的生物学特性。
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