In Silico İnvestigating Scutellarin, Plantago Majör Flavonoid as an Alternative to Orlistat

İsmail Keleş; Alpaslan Bayrakdar; Nermin Olgun

Makale detayları

In Silico İnvestigating Scutellarin, Plantago Majör Flavonoid as an Alternative to Orlistat

Yazarlar:

İsmail Keleş | Alpaslan Bayrakdar | Nermin Olgun

Yayıncı:

Kafkas University

Ana Başlıklar:

Biyokimya ve Hücre Biyolojisi (Diğer) | Doğal Ürünler ve Biyoaktif Bileşikler

Dergi:

Caucasian Journal of Science Vol.11 Issue 1, pp.38-49

Belge Tipi:

Makale

Yayın Tarihi:

2/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001324547

pISSN:

2148-6840

Anahtar kelimeler:

Özet:

 The World Health Organisation WHO defines obesity as an abnormal or excessive accumulation of fat in the body that may impair health. It is stated that the best drug recommended to treat obesity is orlistat. In this study, the binding potential of Scutellarin, a Plantago major flavonoid that may be an alternative to orlistat, to the 5NN8 PDB coded receptor was investigated in silico in order to shed light on new drug designs. The inhibition potential of Scutellarin and Orlistat compounds on α-glucosidase enzymes that enable rapid absorption of complex carbohydrates by converting them into glucose was investigated using UCSF Chimera-1.17.3 and AutoDockTools-1.5.6 software. BIOVIA Discovery Studio software was used to visualise the results and elucidate the docking mechanisms. In this study, the results of the molecular docking study performed between the 5NN8 protein obtained from the protein data bank and the control compounds Orlistat and Scutellarinin; the binding score between 5NN8 and Orlistat was calculated as -6.0 kcalmol, while the binding score between 5NN8 and Scutellarinin was calculated as -7.5 kcalmol. The inhibitory activity of Scutellarin against α-glucosidase was evaluated in comparison with the standard inhibitor Orlistat. It was shown that the binding score of Scutellarin compound found by molecular docking study was -7.5 kcalmol, which is better than Orlistat -6.0 kcalmol. In addition, the pharmacological and toxicological properties of the studied compounds were studied in silico with the help of drug-likeness and ADMET analysis. ADMET study showed that Scutelleranin has a non-toxic structure. Although these results show that Scutellarin may have the potential to be an obesity inhibitor, it is clear that further in vivo and in vitro studies will be needed.

 The World Health Organisation WHO defines obesity as an abnormal or excessive accumulation of fat in the body that may impair health. It is stated that the best drug recommended to treat obesity is orlistat. In this study, the binding potential of Scutellarin, a Plantago major flavonoid that may be an alternative to orlistat, to the 5NN8 PDB coded receptor was investigated in silico in order to shed light on new drug designs. The inhibition potential of Scutellarin and Orlistat compounds on α-glucosidase enzymes that enable rapid absorption of complex carbohydrates by converting them into glucose was investigated using UCSF Chimera-1.17.3 and AutoDockTools-1.5.6 software. BIOVIA Discovery Studio software was used to visualise the results and elucidate the docking mechanisms. In this study, the results of the molecular docking study performed between the 5NN8 protein obtained from the protein data bank and the control compounds Orlistat and Scutellarinin; the binding score between 5NN8 and Orlistat was calculated as -6.0 kcalmol, while the binding score between 5NN8 and Scutellarinin was calculated as -7.5 kcalmol. The inhibitory activity of Scutellarin against α-glucosidase was evaluated in comparison with the standard inhibitor Orlistat. It was shown that the binding score of Scutellarin compound found by molecular docking study was -7.5 kcalmol, which is better than Orlistat -6.0 kcalmol. In addition, the pharmacological and toxicological properties of the studied compounds were studied in silico with the help of drug-likeness and ADMET analysis. ADMET study showed that Scutelleranin has a non-toxic structure. Although these results show that Scutellarin may have the potential to be an obesity inhibitor, it is clear that further in vivo and in vitro studies will be needed.

 The World Health Organisation WHO defines obesity as an abnormal or excessive accumulation of fat in the body that may impair health. It is stated that the best drug recommended to treat obesity is orlistat. In this study, the binding potential of Scutellarin, a Plantago major flavonoid that may be an alternative to orlistat, to the 5NN8 PDB coded receptor was investigated in silico in order to shed light on new drug designs. The inhibition potential of Scutellarin and Orlistat compounds on α-glucosidase enzymes that enable rapid absorption of complex carbohydrates by converting them into glucose was investigated using UCSF Chimera-1.17.3 and AutoDockTools-1.5.6 software. BIOVIA Discovery Studio software was used to visualise the results and elucidate the docking mechanisms. In this study, the results of the molecular docking study performed between the 5NN8 protein obtained from the protein data bank and the control compounds Orlistat and Scutellarinin; the binding score between 5NN8 and Orlistat was calculated as -6.0 kcalmol, while the binding score between 5NN8 and Scutellarinin was calculated as -7.5 kcalmol. The inhibitory activity of Scutellarin against α-glucosidase was evaluated in comparison with the standard inhibitor Orlistat. It was shown that the binding score of Scutellarin compound found by molecular docking study was -7.5 kcalmol, which is better than Orlistat -6.0 kcalmol. In addition, the pharmacological and toxicological properties of the studied compounds were studied in silico with the help of drug-likeness and ADMET analysis. ADMET study showed that Scutelleranin has a non-toxic structure. Although these results show that Scutellarin may have the potential to be an obesity inhibitor, it is clear that further in vivo and in vitro studies will be needed.

 The World Health Organisation WHO defines obesity as an abnormal or excessive accumulation of fat in the body that may impair health. It is stated that the best drug recommended to treat obesity is orlistat. In this study, the binding potential of Scutellarin, a Plantago major flavonoid that may be an alternative to orlistat, to the 5NN8 PDB coded receptor was investigated in silico in order to shed light on new drug designs. The inhibition potential of Scutellarin and Orlistat compounds on α-glucosidase enzymes that enable rapid absorption of complex carbohydrates by converting them into glucose was investigated using UCSF Chimera-1.17.3 and AutoDockTools-1.5.6 software. BIOVIA Discovery Studio software was used to visualise the results and elucidate the docking mechanisms. In this study, the results of the molecular docking study performed between the 5NN8 protein obtained from the protein data bank and the control compounds Orlistat and Scutellarinin; the binding score between 5NN8 and Orlistat was calculated as -6.0 kcalmol, while the binding score between 5NN8 and Scutellarinin was calculated as -7.5 kcalmol. The inhibitory activity of Scutellarin against α-glucosidase was evaluated in comparison with the standard inhibitor Orlistat. It was shown that the binding score of Scutellarin compound found by molecular docking study was -7.5 kcalmol, which is better than Orlistat -6.0 kcalmol. In addition, the pharmacological and toxicological properties of the studied compounds were studied in silico with the help of drug-likeness and ADMET analysis. ADMET study showed that Scutelleranin has a non-toxic structure. Although these results show that Scutellarin may have the potential to be an obesity inhibitor, it is clear that further in vivo and in vitro studies will be needed.

Makale detayları

In Silico İnvestigating Scutellarin, Plantago Majör Flavonoid as an Alternative to Orlistat

Yazarlar:

İsmail Keleş | Alpaslan Bayrakdar | Nermin Olgun

Yayıncı:

Kafkas University

Ana Başlıklar:

Biyokimya ve Hücre Biyolojisi (Diğer) | Doğal Ürünler ve Biyoaktif Bileşikler

Dergi:

Caucasian Journal of Science Vol.11 Issue 1, pp.38-49

Belge Tipi:

Makale

Yayın Tarihi:

2/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001324547

pISSN:

2148-6840

Orlistat

scutellarin

plantago majör

flavonoid

İn-silico

Sayı

Makale detayları

In Silico İnvestigating Scutellarin, Plantago Majör Flavonoid as an Alternative to Orlistat

Yazarlar: İsmail Keleş | Alpaslan Bayrakdar | Nermin Olgun

Yayıncı: Kafkas University

Ana Başlıklar: Biyokimya ve Hücre Biyolojisi (Diğer) | Doğal Ürünler ve Biyoaktif Bileşikler

Dergi: Caucasian Journal of Science Vol.11 Issue 1, pp.38-49

Belge Tipi: Makale

Yayın Tarihi: 2/2024

Belge Dili: İngilizce

Document ID (Org No.): 2001324547

pISSN: 2148-6840

Orlistat

scutellarin

plantago majör

flavonoid

İn-silico

Sayı

Yazarlar:

İsmail Keleş | Alpaslan Bayrakdar | Nermin Olgun

Yayıncı:

Kafkas University

Ana Başlıklar:

Biyokimya ve Hücre Biyolojisi (Diğer) | Doğal Ürünler ve Biyoaktif Bileşikler

Dergi:

Caucasian Journal of Science Vol.11 Issue 1, pp.38-49

Belge Tipi:

Makale

Yayın Tarihi:

2/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001324547

pISSN:

2148-6840