Inhibitory effect of compounds extracted from Monochoria hastata (L.) Solms on SARS-CoV-2 main protease: An insight from molecular docking and MD-simulation studies

被引：0

作者：

Baildya, Nabajyoti ^{[1
]}

Ghosh, Narendra Nath ^{[2
]}

Chattopadhyay, Asoke P. ^{[1
]}

Mandal, Vivekananda ^{[3
]}

Majumdar, Sourav ^{[4
]}

Ansary, Delwar ^{[5
]}

Sarkar, Md Muttakin ^{[5
]}

机构：

[1] Department of Chemistry, University of Kalyani, Kalyani,741235, India

[2] Department of Chemistry, University of Gour Banga, Mokdumpur, Malda,732103, India

[3] Plant and Microbial Physiology and Biochemistry Laboratory, Department of Botany, University of Gour Banga, Mokdumpur, Malda,732103, India

[4] Department of Chemistry, Kandi Raj College, Kandi, Murshidabad,742137, India

[5] Department of Chemistry, Dumkal College, Domkal, Murshidabad,742406, India

来源：

Journal of Molecular Structure | 2022年 / 1257卷

关键词：

COVID-19 - Docking score - Inhibitory effect - Main protease of SARS-CoV-2 - MD simulation - Molecular docking - Molecular docking simulations - Monochoria hastatum (L) solms - Simulation studies - Van der Waal;

D O I：

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摘要：

Using molecular docking and other studies, 20 compounds extracted from Monochoria hastata (L.) Solms were screened, and their inhibitory efficiency examined against main protease (3CLpro) of SARS CoV-2. All the compounds were found to binding with 3CLpro through van der Waals and electrostatic forces of attractions. Among them, Azelaic dihydrazide (ADZ) was found to have the highest docking score. 3CLpro-ADZ complex was studied by MD simulation. ADZ was found to disrupt the structure of 3CLpro after 2 ns. RMSD and RMSF analysis along with sequence and binding energy analysis suggest that ADZ can be a potential drug against SARS CoV-2. © 2022 Elsevier B.V.

引用

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