Molecular interactions of some phenolics with 2019-nCoV and related pathway elements

Erman Salih İSTİFLİ; Arzuhan ŞIHOĞLU TEPE; Cengiz SARIKÜRKCÜ; Bektas TEPE

doi:https://doi.org/10.21448/ijsm.958597

Makale detayları

Molecular interactions of some phenolics with 2019-nCoV and related pathway elements

Yazarlar:

Erman Salih İSTİFLİ | Arzuhan ŞIHOĞLU TEPE | Cengiz SARIKÜRKCÜ | Bektas TEPE

Yayıncı:

İzzet KARA

Ana Başlıklar:

Yaşam bilimleri

Dergi:

International Journal of Secondary Metabolite 2021 Vol.8 Issue 3, pp.246-271

Belge Tipi:

Makale

Yayın Tarihi:

9/2021

Belge Dili:

İngilizce

Document ID (Org No.):

2000471370

Sıklık:

Üç Aylık

eISSN:

2148-6905

DOI:

https://doi.org/10.21448/ijsm.958597

Özet:

 


As of June 2021, the novel coronavirus disease (SARS-CoV-2) resulted in 180 million cases worldwide and resulted in the death of approximately 4 million people. However, an effective pharmaceutical with low side effects that can be used in the treatment of SARS-CoV-2 infection has not been developed yet. The aim of this computational study was to analyze the interactions of twenty-two hydroxycinnamic acid and hydroxybenzoic acid derivatives with the SARS-CoV-2 receptor binding domain (RBD) and host organism's proteases, transmembrane serine protease 2 (TMPRSS2), and cathepsin B and L (CatB/L). According to the RBCI analysis, the ligands with the highest affinity against 4 enzymes in the molecular docking study were determined as 1-caffeoyl-β-D-glucose, rosmarinic acid, 3-p-coumaroylquinic acid and chlorogenic acid. It has also been observed that these compounds interacted more strongly with spike RBD, CatB and CatL enzymes. Although the top-ranked ligand, 1-caffeoyl-β-D-glucose, violated the drug-likeness criteria at 1 point (NH or OH>5) and ADMET in terms of AMES toxicity, the second top-ranked ligand rosmarinic acid neither violated drug-likeness nor exhibited incompatibility in terms of ADMET. In conclusion, with its anti-inflammatory properties, rosmarinic acid can be considered and further investigated as a plant-based pharmaceutical that can offer a treatment option in SARS-CoV-2 infection. However, our findings should be supported by additional in vitro and in vivo studies.

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Makale detayları

Molecular interactions of some phenolics with 2019-nCoV and related pathway elements

Yazarlar: Erman Salih İSTİFLİ | Arzuhan ŞIHOĞLU TEPE | Cengiz SARIKÜRKCÜ | Bektas TEPE

Yayıncı: İzzet KARA

Ana Başlıklar: Yaşam bilimleri

Dergi: International Journal of Secondary Metabolite 2021 Vol.8 Issue 3, pp.246-271

Belge Tipi: Makale

Yayın Tarihi: 9/2021

Belge Dili: İngilizce

Document ID (Org No.): 2000471370

Sıklık: Üç Aylık

eISSN: 2148-6905

DOI: https://doi.org/10.21448/ijsm.958597

Sayı

Yazarlar:

Erman Salih İSTİFLİ | Arzuhan ŞIHOĞLU TEPE | Cengiz SARIKÜRKCÜ | Bektas TEPE

Yayıncı:

İzzet KARA

Ana Başlıklar:

Yaşam bilimleri

Dergi:

International Journal of Secondary Metabolite 2021 Vol.8 Issue 3, pp.246-271

Belge Tipi:

Makale

Yayın Tarihi:

9/2021

Belge Dili:

İngilizce

Document ID (Org No.):

2000471370

Sıklık:

Üç Aylık

eISSN:

2148-6905

DOI:

https://doi.org/10.21448/ijsm.958597