In silico, 6LU7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2

Mücahit ÖZDEMİR; Baybars KÖKSOY; Deniz CEYHAN; Mustafa BULUT; Bahattin YALCİN

doi:https://doi.org/10.18596/jotcsa.753157

Makale detayları

In silico, 6LU7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2

Yazarlar:

Mücahit ÖZDEMİR | Baybars KÖKSOY | Deniz CEYHAN | Mustafa BULUT | Bahattin YALCİN

Yayıncı:

Turkish Chemical Society

Ana Başlıklar:

Organik kimya | İnsan psikolojisi

Dergi:

Journal of the Turkish Chemical Society Section A: Chemistry 2020 Vol.7 Issue 3, pp.691-712

Belge Tipi:

Makale

Yayın Tarihi:

10/2020

Belge Dili:

İngilizce

Document ID (Org No.):

2000502495

Sıklık:

Üç Aylık

eISSN:

2149-0120

DOI:

https://doi.org/10.18596/jotcsa.753157

Özet:

 

The new emerging coronavirus (SARS-CoV-2) has become a global health problem with very rapid transmission from person to person, causing severe acute respiratory problems. In the circumstance, the discovery of vaccines or drugs to eradicate or reduce the impact of the COVID-19 has made it imperative to develop new approaches. In the current situation, many drugs on the drug bank have been researched computationally and the synthesis has not been emphasized much. We tested 42 coumarin derivatives (1a-14c) containing 14 different substituents, which are secondary metabolites of plants, and the anticoagulant coumadin (warfarin) drug as a reference by docking method on 6LU7 main protease. Optimized geometries, electron motions and energy values of all coumarins were also determined using the Density Functional Theory (DFT) method. Coumarins formed strong interactions with HIS41, CYS145 and other amino acids in the active site of the main protease. In general, 6,7-dihydroxy-3-phenylcoumarin derivatives gave relatively higher scores, and for all coumarins, biphenyl (for 10a, -8.6 kcal/mol; 10b, -8.3 kcal/mol; 10c -7.9 kcal/mol) and 4-trifluoromethylphenyl (for 13a, -8.1 kcal/mol; 13b, -8.1 kcal/mol; 13c -8.3 kcal/mol) substituted coumarin had the highest score. The coumarins data reported in this study serves as a stepping stone for in vitro and in vivo experimental research for vaccine development purposes.

Makale detayları

In silico, 6LU7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2

Yazarlar: Mücahit ÖZDEMİR | Baybars KÖKSOY | Deniz CEYHAN | Mustafa BULUT | Bahattin YALCİN

Yayıncı: Turkish Chemical Society

Ana Başlıklar: Organik kimya | İnsan psikolojisi

Dergi: Journal of the Turkish Chemical Society Section A: Chemistry 2020 Vol.7 Issue 3, pp.691-712

Belge Tipi: Makale

Yayın Tarihi: 10/2020

Belge Dili: İngilizce

Document ID (Org No.): 2000502495

Sıklık: Üç Aylık

eISSN: 2149-0120

DOI: https://doi.org/10.18596/jotcsa.753157

Sayı

Yazarlar:

Mücahit ÖZDEMİR | Baybars KÖKSOY | Deniz CEYHAN | Mustafa BULUT | Bahattin YALCİN

Yayıncı:

Turkish Chemical Society

Ana Başlıklar:

Organik kimya | İnsan psikolojisi

Dergi:

Journal of the Turkish Chemical Society Section A: Chemistry 2020 Vol.7 Issue 3, pp.691-712

Belge Tipi:

Makale

Yayın Tarihi:

10/2020

Belge Dili:

İngilizce

Document ID (Org No.):

2000502495

Sıklık:

Üç Aylık

eISSN:

2149-0120

DOI:

https://doi.org/10.18596/jotcsa.753157