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 Virtual Screening and in Vitro Evaluation to Identify a Potential Xanthine Oxidase Inhibitor Isolated from Vietnamese Uvaria cordata
Tác giả hoặc Nhóm tác giả: Linh Thuy Thi Tran, Trong Nhan Le, Duc Viet Ho, Thi Hoai Nguyen, Vinh Phu Tran Pham, Kim Thuong Van Pham, Tan Khanh Nguyen and Manh Hung Tran
Nơi đăng: Natural Product Communications - SAGE; Số: 17(2);Từ->đến trang: 1-8;Năm: 2022
Lĩnh vực: Chưa xác định; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
Xanthine oxidase (XO) is a potential target for gout disease experiments on animals and humans. Using a molecular docking technique to search for anti-XO compounds from Vietnamese medicinal plants, we discovered that numerous compounds from Uvaria cordata (Dunal) Alston (Annonaceae family) showed this activity. Among these, cordauvarin A exhibited the strongest binding affinity (−8.8 kcal/mol) to XO through a binding interaction with 5 amino acids (eg Gln-1194, Ala-1079, Ser-1080, Met-1038, and Arg-912) of XO protein. Lipinski's rule of five was used to predict the druglikeness of this compound. To confirm the inhibitory activity, an in vitro assay was performed, and the results demonstrated that cordauvarin A significantly inhibited XO, with an IC50 of 124.5 ± 10.12 μM. This study reveals that cordauvarin A is a possible natural therapeutic agent for gout treatment and that this genus should be explored more extensively. However, further investigations are necessary to develop possible natural therapeutic medicines for clinical usage.
ABSTRACT
Xanthine oxidase (XO) is a potential target for gout disease experiments on animals and humans. Using a molecular docking technique to search for anti-XO compounds from Vietnamese medicinal plants, we discovered that numerous compounds from Uvaria cordata (Dunal) Alston (Annonaceae family) showed this activity. Among these, cordauvarin A exhibited the strongest binding affinity (−8.8 kcal/mol) to XO through a binding interaction with 5 amino acids (eg Gln-1194, Ala-1079, Ser-1080, Met-1038, and Arg-912) of XO protein. Lipinski's rule of five was used to predict the druglikeness of this compound. To confirm the inhibitory activity, an in vitro assay was performed, and the results demonstrated that cordauvarin A significantly inhibited XO, with an IC50 of 124.5 ± 10.12 μM. This study reveals that cordauvarin A is a possible natural therapeutic agent for gout treatment and that this genus should be explored more extensively. However, further investigations are necessary to develop possible natural therapeutic medicines for clinical usage.
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