Artemisinin Türevi Bileşiklerin Sars-CoV-2 Ana Proteaz Proteinine Karşı In Silico İnhibisyon Potansiyeli

Abstract

SARS-CoV-2 virüsünün neden olduğu COVID-19 salgını son zamanlarda bir salgın haline geldi ve dünya çapında milyonlarca insanı etkiledi. Şifalı bitkilerden elde edilen doğal bileşiklerin, tarih boyunca birçok tedavinin kaynağı olduğu kanıtlanmıştır. Sars-CoV-2 ile mücadele çabaları genellikle ilaçları yeniden konumlandırmaya veya doğal bileşiklerle tedaviler bulmaya odaklandı ve hızla devam ediyor. Ana proteaz (Mpro), SARS-CoV-2'nin hayati bir proteinidir ve ilaç araştırmalarının önemli bir hedefidir. Bu çalışmada, Artemisinin, Artemether, Arteether, Artesunate, Dihydroartemisinic acid, Dihydroartemisinin ve Artemisinic Acid olmak üzere 7 artemisinin türevinin değerlendirilmesi amaçlanmıştır. Bu amaçla, artemisinin türevlerinin SARS-CoV-2 Mpro'ya karşı potansiyelini araştırmak için Moleküler Docking çalışması yapılmıştır. Sonuçta Artesunate, Dihydroartemisinic acid ve Dihydroartemisinin, -8.42 ile -9.35 kcal/mol arasında bağlanma enerjisi ile Mpro inhibisyonu açısından umut verici sonuçlar ortaya çıkarmıştır.

Keywords

• Artemisinin
• Artesunate
• Covid-19
• Main protease

In Silico Inhibition Potential of Artemisinin Derivatives Against SARS-CoV-2 Main Protease

Abstract

The outbreak of COVID-19 caused by the SARS-CoV-2 virus has recently become a pandemic and affected millions worldwide. The natural compounds obtained from medicinal plants have been proven to be the source of many treatments throughout history. Efforts to combat Sars-CoV-2 generally focused on repositioning drugs or finding treatments with natural compounds and have been rapidly ongoing. Main protease (Mpro) is a vital protein of SARS-CoV-2 and an important target of drug research. The present study evaluated seven artemisinin derivatives: Artemisinin, Artemether, Arteether, Artesunate, Dihydroartemisinic acid Dihydroartemisinin and Artemisinic Acid. For this purpose, the molecular docking study was carried out to investigate the potency of artemisinin derivatives against the SARS-CoV-2 Mpro. As a result, Artesunate, Dihydroartemisinic acid and dihydroartemisinin had promising results in Mpro inhibition with the binding energies between -8.42 and -9.35 kcal/mol.

Keywords

• Artesunate
• Artemisinin
• Covid-19
• Main Protease

Thanks

The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance, and Grid Computing Center (TRUBA resources).

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