Molecular docking approach to identify xanthine oxidase inhibitory effect of bioactive compounds in Pogostemon cablin (Blanco) Benth.

N.A.

Makale detayları

Molecular docking approach to identify xanthine oxidase inhibitory effect of bioactive compounds in Pogostemon cablin (Blanco) Benth.

Yazarlar:

N.A.

Yayıncı:

Marmara University

Ana Başlıklar:

Pharmaceutical Chemistry

Dergi:

Journal of Research in Pharmacy Vol.27 Issue 6, pp.2452-2462

Belge Tipi:

Makale

Yayın Tarihi:

6/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001346309

pISSN:

2630-6344

Anahtar kelimeler:

Özet:

 Xanthine oxidase XO is a homodimeric enzyme found in many species, including humans responsible for catalyzing the synthesis of uric acid from hypoxanthine using oxygen as a substrate. Pogostemon cablin Blanco Benth. P. cablin has been widely used in traditional medicine for the treatment of gout. In this study, we used molecular docking method to find bioactive compounds from Pogostemon cablin Blanco Benth. for inhibiting the XO enzyme. 78 bioactive compounds were collected based on previous Pogostemon cablin Blanco Benth publications. and evaluated docking scores using Autodock vina software. Out of 78, four compounds had stronger inhibiting potential to XO target than positive controls. Lipinskis rule of five and ADMET property prediction analysis revealed positive results with two compounds, acacetin and apigenin. Therefore, in vitro and in vivo studies should be carried out to verify these compounds XO inhibitory potential for future drug development.

 Xanthine oxidase XO is a homodimeric enzyme found in many species, including humans responsible for catalyzing the synthesis of uric acid from hypoxanthine using oxygen as a substrate. Pogostemon cablin Blanco Benth. P. cablin has been widely used in traditional medicine for the treatment of gout. In this study, we used molecular docking method to find bioactive compounds from Pogostemon cablin Blanco Benth. for inhibiting the XO enzyme. 78 bioactive compounds were collected based on previous Pogostemon cablin Blanco Benth publications. and evaluated docking scores using Autodock vina software. Out of 78, four compounds had stronger inhibiting potential to XO target than positive controls. Lipinskis rule of five and ADMET property prediction analysis revealed positive results with two compounds, acacetin and apigenin. Therefore, in vitro and in vivo studies should be carried out to verify these compounds XO inhibitory potential for future drug development.

 Xanthine oxidase XO is a homodimeric enzyme found in many species, including humans responsible for catalyzing the synthesis of uric acid from hypoxanthine using oxygen as a substrate. Pogostemon cablin Blanco Benth. P. cablin has been widely used in traditional medicine for the treatment of gout. In this study, we used molecular docking method to find bioactive compounds from Pogostemon cablin Blanco Benth. for inhibiting the XO enzyme. 78 bioactive compounds were collected based on previous Pogostemon cablin Blanco Benth publications. and evaluated docking scores using Autodock vina software. Out of 78, four compounds had stronger inhibiting potential to XO target than positive controls. Lipinskis rule of five and ADMET property prediction analysis revealed positive results with two compounds, acacetin and apigenin. Therefore, in vitro and in vivo studies should be carried out to verify these compounds XO inhibitory potential for future drug development.

 Xanthine oxidase XO is a homodimeric enzyme found in many species, including humans responsible for catalyzing the synthesis of uric acid from hypoxanthine using oxygen as a substrate. Pogostemon cablin Blanco Benth. P. cablin has been widely used in traditional medicine for the treatment of gout. In this study, we used molecular docking method to find bioactive compounds from Pogostemon cablin Blanco Benth. for inhibiting the XO enzyme. 78 bioactive compounds were collected based on previous Pogostemon cablin Blanco Benth publications. and evaluated docking scores using Autodock vina software. Out of 78, four compounds had stronger inhibiting potential to XO target than positive controls. Lipinskis rule of five and ADMET property prediction analysis revealed positive results with two compounds, acacetin and apigenin. Therefore, in vitro and in vivo studies should be carried out to verify these compounds XO inhibitory potential for future drug development.

Makale detayları

Molecular docking approach to identify xanthine oxidase inhibitory effect of bioactive compounds in Pogostemon cablin (Blanco) Benth.

Yazarlar: N.A.

Yayıncı: Marmara University

Ana Başlıklar: Pharmaceutical Chemistry

Dergi: Journal of Research in Pharmacy Vol.27 Issue 6, pp.2452-2462

Belge Tipi: Makale

Yayın Tarihi: 6/2025

Belge Dili: İngilizce

Document ID (Org No.): 2001346309

pISSN: 2630-6344

Xanthine oxidase

Pogostemon cablin (Blanco) Benth

acacetin

apigenin

molecular docking

Sayı

Yazarlar:

N.A.

Yayıncı:

Marmara University

Ana Başlıklar:

Pharmaceutical Chemistry

Dergi:

Journal of Research in Pharmacy Vol.27 Issue 6, pp.2452-2462

Belge Tipi:

Makale

Yayın Tarihi:

6/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001346309

pISSN:

2630-6344