Moleküler kenetlenme ve farmakolojik analiz ile SARS-CoV-2 için potansiyel inhibitörler olarak bazı flavanonların değerlendirilmesi

Öz

Yeni koronavirüs hastalığı 2019 (COVID-19) ilk olarak Aralık 2019 itibariyle rapor edilmiş daha sonra hızla küresel bir salgına dönüşmüştür. COVID 19 hastalığına yönelik çeşitli önleyici aşılar şaşırtıcı bir hızla geliştirilmiş olmasına rağmen Coronavirüse karşı etkili antiviral ilaçların bulunmaması, tedavi edici ve koruyucu ilaçların tanımlanmasını zorunlu kılmaktadır. Bu çalışma kapsamında ilaç yeniden konumlandırma yaklaşımı benimsenerek doğal bitki kaynaklı olan Eriodictyol, Hesperetin and Naringenin bileşikleri in silico yöntemlerle incelenmiştir. Bu bağlamda üç bileşiğin SARS-CoV-2 main protease karşı afinetesi moleküler docking yöntemiyle incelenmiş bağlanma enerijileri sırasıyla -7.3, -7.2 ve -7.7 kcal/mol olarak hesaplanmıştır. Oluşan protein-flavanon bileşikleri kararlı kompleks yapılar oluşturmuştur. Çalışmanın diğer bölümünde ise bu bileşiklerin farmakolojik ve fizikokimyasal özellikleri ADME standartları ölçüsünde Lipinski kuralları gözetilerek incelenmiş ve bileşiklerin yüksek biyoyararlanım profili sergilediği bulunmuştur.

Anahtar Kelimeler

• Flavanonlar
• SARS-CoV-2
• In silico

Evaluation of some flavanones as potential inhibitors for SARS-CoV-2 by molecular docking and pharmacological analysis

Abstract

The novel coronavirus disease 2019 (COVID-19) was first described in December 2019 and then rapidly turned into a global epidemic. Although various preventive vaccines for COVID 19 disease have been developed at an astonishing pace, the lack of effective antiviral drugs against Coronavirus makes it necessary to identify therapeutic and preventive drugs. Within the scope of this study, natural plant-derived Eriodictyol, Hesperetin and Naringenin compounds were investigated by in silico methods by adopting a drug repositioning approach. In this context, the affinity of the three compounds against SARS-CoV-2 main protease was investigated by the molecular docking method, and their binding energies were calculated as -7.3, -7.2 and -7.7 kcal/mol, respectively. The resulting protein-flavanone compounds formed stable complex structures. In the other part of the study, these compounds' pharmacological and physicochemical properties were examined under the ADME standards, observing the Lipinski rules, and it was found that the compounds exhibited a high bioavailability profile.

Keywords

• Flavanones
• SARS-CoV-2
• In silico

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