ウイルス学: 現在の研究

Molecular Docking Study of Novel COVID-19 Protease with Low-Risk Terpenoids Compounds of Plants

Abstract

Neda Shaghaghi

Background: Due to the reported high ability of virulence of COVID-19 in recent months, several studies have been conducted to discover and introduce COVID-19 antiviral drugs. The results of numerous studies have shown that protease inhibitors and compounds, which make up the major part of plant derivatives, especially terpenoids, can therefore be very effective in controlling virus-induced infection. The aim of this research is the bioinformatical study of COVID-19 inhibition by terpenoids of plant origin.

Materials and methods: This is a descriptive-analytic study. In the present study, the structure of Terpene compounds were received from the databases such as PubChem and COVID-19 proteases were received Protein Data Bank (PDB). After that, molecular docking was performed by MVD (molegro virtual docker) software.

 Results: The results are identified to have inhibitory activities against novel COVID-19 protease. Of these compounds, Ginkgolide A has a stronger bond and high affinity with protease. The amount of connecting energy from high to less in order Ginkgolide A> DiThymoquinone>Noscapine>Salvinorin A>Forscolin>Bilobalide>Citral>Beta Selinene>Menthol. All of these compounds were linked to the intermediate flap that the software had predicted, and all of them were binded to 8 residues, and a total of 19 residues were binded.

Conclusion: Finally, with due attention to the high effectiveness function of terpenoids, we can conclude that these compounds may be considered as effective COVID-19 antiprotease drugs. Also, due to the formation of blood clots in coronavirus infection, a number of these compounds, in addition to antiviral activity, have an effect on inhibiting coagulation.