In Silico Evaluation of ERQ Bioactive Tripeptide as an Anticancer Agent and an Inhibitor of SARS-CoV-2 Enzymes

Gözde Yılmaz; Sefa Çelik; Ayşen Erbölükbaş Özel; Sevim Akyüz

Makale detayları

In Silico Evaluation of ERQ Bioactive Tripeptide as an Anticancer Agent and an Inhibitor of SARS-CoV-2 Enzymes

Yazarlar:

Gözde Yılmaz | Sefa Çelik | Ayşen Erbölükbaş Özel | Sevim Akyüz

Yayıncı:

Istanbul University

Ana Başlıklar:

Biochemistry and Cell Biology (Other)

Dergi:

European Journal of Biology Vol.83 Issue 1, pp.34-41

Belge Tipi:

Makale

Yayın Tarihi:

5/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001322444

pISSN:

2602-2575

Anahtar kelimeler:

Özet:

 Objective: Short peptides play a significant role in exploring drugs with higher selectivity and fewer side effects in cancer and COVID-19 therapies. This study evaluated the anticancer and anti-COVID-19 activities of Glu-Arg-Gln ERQ tripeptide for the first time. To discover the potentiality of the tripeptide as an anticancer and as a SARS-CoV-2 inhibitor, molecular docking analysis of ERQ tripeptide with DNA PDB ID: 1BNA and a variety of SARS-CoV-2 enzymes, namely. Main protease PDB IDs: 6M03, 6LU7 and Spike glycoprotein PDB ID: 6VXX were performed. Materials and Methods: To determine the binding efficiency of ERQ to target DNA and proteins, molecular docking processes were carried out using the Autodock Vina program. The sorts of bonds and interacting residues in ERQDNA and ERQprotein complexes were determined. Results: Molecular docking simulations of ERQ tripeptide against 1BNA, 6M03, 6LU7, and 6VXX were performed, and the interactions between the docked ligand and target residues were determined. The binding mechanisms of ERQ with the receptors were clarified. The binding affinities of ERQ towards the targets were predicted to be between -6.3 and -6.7 kcalmol. ERQ showed the highest binding affinity to Spike glycoprotein 6VXX, with an estimated binding energy of -6.7 kcalmol. Conclusion: Molecular docking simulations revealed the potential of ERQ tripeptide as an anticancer and anti-COVID-19 agent. High binding affinity against 1BNA -6.4 kcalmol, 6M03 -6.3 kcalmol, 6LU7 -6.6 kcalmol, and 6VXX -6.7 kcalmol indicated that ERQ could be an excellent new natural therapy for the treatment of cancer and COVID-19.

 Objective: Short peptides play a significant role in exploring drugs with higher selectivity and fewer side effects in cancer and COVID-19 therapies. This study evaluated the anticancer and anti-COVID-19 activities of Glu-Arg-Gln ERQ tripeptide for the first time. To discover the potentiality of the tripeptide as an anticancer and as a SARS-CoV-2 inhibitor, molecular docking analysis of ERQ tripeptide with DNA PDB ID: 1BNA and a variety of SARS-CoV-2 enzymes, namely. Main protease PDB IDs: 6M03, 6LU7 and Spike glycoprotein PDB ID: 6VXX were performed. Materials and Methods: To determine the binding efficiency of ERQ to target DNA and proteins, molecular docking processes were carried out using the Autodock Vina program. The sorts of bonds and interacting residues in ERQDNA and ERQprotein complexes were determined. Results: Molecular docking simulations of ERQ tripeptide against 1BNA, 6M03, 6LU7, and 6VXX were performed, and the interactions between the docked ligand and target residues were determined. The binding mechanisms of ERQ with the receptors were clarified. The binding affinities of ERQ towards the targets were predicted to be between -6.3 and -6.7 kcalmol. ERQ showed the highest binding affinity to Spike glycoprotein 6VXX, with an estimated binding energy of -6.7 kcalmol. Conclusion: Molecular docking simulations revealed the potential of ERQ tripeptide as an anticancer and anti-COVID-19 agent. High binding affinity against 1BNA -6.4 kcalmol, 6M03 -6.3 kcalmol, 6LU7 -6.6 kcalmol, and 6VXX -6.7 kcalmol indicated that ERQ could be an excellent new natural therapy for the treatment of cancer and COVID-19.

 Objective: Short peptides play a significant role in exploring drugs with higher selectivity and fewer side effects in cancer and COVID-19 therapies. This study evaluated the anticancer and anti-COVID-19 activities of Glu-Arg-Gln ERQ tripeptide for the first time. To discover the potentiality of the tripeptide as an anticancer and as a SARS-CoV-2 inhibitor, molecular docking analysis of ERQ tripeptide with DNA PDB ID: 1BNA and a variety of SARS-CoV-2 enzymes, namely. Main protease PDB IDs: 6M03, 6LU7 and Spike glycoprotein PDB ID: 6VXX were performed. Materials and Methods: To determine the binding efficiency of ERQ to target DNA and proteins, molecular docking processes were carried out using the Autodock Vina program. The sorts of bonds and interacting residues in ERQDNA and ERQprotein complexes were determined. Results: Molecular docking simulations of ERQ tripeptide against 1BNA, 6M03, 6LU7, and 6VXX were performed, and the interactions between the docked ligand and target residues were determined. The binding mechanisms of ERQ with the receptors were clarified. The binding affinities of ERQ towards the targets were predicted to be between -6.3 and -6.7 kcalmol. ERQ showed the highest binding affinity to Spike glycoprotein 6VXX, with an estimated binding energy of -6.7 kcalmol. Conclusion: Molecular docking simulations revealed the potential of ERQ tripeptide as an anticancer and anti-COVID-19 agent. High binding affinity against 1BNA -6.4 kcalmol, 6M03 -6.3 kcalmol, 6LU7 -6.6 kcalmol, and 6VXX -6.7 kcalmol indicated that ERQ could be an excellent new natural therapy for the treatment of cancer and COVID-19.

 Objective: Short peptides play a significant role in exploring drugs with higher selectivity and fewer side effects in cancer and COVID-19 therapies. This study evaluated the anticancer and anti-COVID-19 activities of Glu-Arg-Gln ERQ tripeptide for the first time. To discover the potentiality of the tripeptide as an anticancer and as a SARS-CoV-2 inhibitor, molecular docking analysis of ERQ tripeptide with DNA PDB ID: 1BNA and a variety of SARS-CoV-2 enzymes, namely. Main protease PDB IDs: 6M03, 6LU7 and Spike glycoprotein PDB ID: 6VXX were performed. Materials and Methods: To determine the binding efficiency of ERQ to target DNA and proteins, molecular docking processes were carried out using the Autodock Vina program. The sorts of bonds and interacting residues in ERQDNA and ERQprotein complexes were determined. Results: Molecular docking simulations of ERQ tripeptide against 1BNA, 6M03, 6LU7, and 6VXX were performed, and the interactions between the docked ligand and target residues were determined. The binding mechanisms of ERQ with the receptors were clarified. The binding affinities of ERQ towards the targets were predicted to be between -6.3 and -6.7 kcalmol. ERQ showed the highest binding affinity to Spike glycoprotein 6VXX, with an estimated binding energy of -6.7 kcalmol. Conclusion: Molecular docking simulations revealed the potential of ERQ tripeptide as an anticancer and anti-COVID-19 agent. High binding affinity against 1BNA -6.4 kcalmol, 6M03 -6.3 kcalmol, 6LU7 -6.6 kcalmol, and 6VXX -6.7 kcalmol indicated that ERQ could be an excellent new natural therapy for the treatment of cancer and COVID-19.

Makale detayları

In Silico Evaluation of ERQ Bioactive Tripeptide as an Anticancer Agent and an Inhibitor of SARS-CoV-2 Enzymes

Yazarlar:

Gözde Yılmaz | Sefa Çelik | Ayşen Erbölükbaş Özel | Sevim Akyüz

Yayıncı:

Istanbul University

Ana Başlıklar:

Biochemistry and Cell Biology (Other)

Dergi:

European Journal of Biology Vol.83 Issue 1, pp.34-41

Belge Tipi:

Makale

Yayın Tarihi:

5/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001322444

pISSN:

2602-2575

In silico

Molecular docking

Glu-Arg-Gln

ERQ

Tripeptide

Sayı

Makale detayları

In Silico Evaluation of ERQ Bioactive Tripeptide as an Anticancer Agent and an Inhibitor of SARS-CoV-2 Enzymes

Yazarlar: Gözde Yılmaz | Sefa Çelik | Ayşen Erbölükbaş Özel | Sevim Akyüz

Yayıncı: Istanbul University

Ana Başlıklar: Biochemistry and Cell Biology (Other)

Dergi: European Journal of Biology Vol.83 Issue 1, pp.34-41

Belge Tipi: Makale

Yayın Tarihi: 5/2024

Belge Dili: İngilizce

Document ID (Org No.): 2001322444

pISSN: 2602-2575

In silico

Molecular docking

Glu-Arg-Gln

ERQ

Tripeptide

Sayı

Yazarlar:

Gözde Yılmaz | Sefa Çelik | Ayşen Erbölükbaş Özel | Sevim Akyüz

Yayıncı:

Istanbul University

Ana Başlıklar:

Biochemistry and Cell Biology (Other)

Dergi:

European Journal of Biology Vol.83 Issue 1, pp.34-41

Belge Tipi:

Makale

Yayın Tarihi:

5/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001322444

pISSN:

2602-2575