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Marine Drugs
Volume 18
Issue 12
10.3390/md18120603
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Article

Screening of Human CYP1A2 and CYP3A4 Inhibitors from Seaweed In Silico and In Vitro

by
Sung-Kun Yim
1,*,
Kian Kim
1,
SangHo Chun
1,
TaeHawn Oh
1,
WooHuk Jung
1,
KyooJin Jung
1 and
Chul-Ho Yun
2
1
Marine Biotechnology Research Center, Jeonnam Bioindustry Foundation, 21-7, Nonggongdanji 4Gil, Wando-eup, Wando-gun, Jeollanam-do 59108, Korea
2
School of Biological Sciences and Technology, Chonnam National University, Gwangju 61186, Korea
*
Author to whom correspondence should be addressed.
Mar. Drugs 2020, 18(12), 603; https://doi.org/10.3390/md18120603
Submission received: 9 November 2020 / Revised: 24 November 2020 / Accepted: 27 November 2020 / Published: 29 November 2020
(This article belongs to the Special Issue High-Throughput Screening of Marine Resources)
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Abstract

Phenolic compounds and carotenoids are potential inhibitors of cytochrome P450s. Sixteen known compounds, phenolic compounds and carotenoids from seaweed were examined for potential inhibitory capacity against CYP1A2 and CYP3A4 in silico and in vitro. Morin, quercetin, and fucoxanthin inhibited the enzyme activity of CYP1A2 and CYP3A4 in a dose-dependent manner. The IC50 values of morin, quercetin, and fucoxanthin were 41.8, 22.5, and 30.3 μM for CYP1A2 and 86.6, 16.1, and 24.4 μM for CYP3A4, respectively. Siphonaxanthin and hesperidin did not show any significant effect on CYP1A2, but they slightly inhibited CYP3A4 activity at high concentrations. In silico modeling of CYP’s binding site revealed that the potential inhibitors bound in the cavity located above the distal surface of the heme prosthetic group through the 2a or 2f channel of CYPs. This study presents an approach for quickly predicting CYP inhibitory activity and shows the potential interactions of compounds and CYPs through in silico modeling.
Keywords: cytochrome P450; phenolic compound; carotenoid; inhibitor prediction; molecular docking cytochrome P450; phenolic compound; carotenoid; inhibitor prediction; molecular docking

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MDPI and ACS Style

Yim, S.-K.; Kim, K.; Chun, S.; Oh, T.; Jung, W.; Jung, K.; Yun, C.-H. Screening of Human CYP1A2 and CYP3A4 Inhibitors from Seaweed In Silico and In Vitro. Mar. Drugs 2020, 18, 603. https://doi.org/10.3390/md18120603

AMA Style

Yim S-K, Kim K, Chun S, Oh T, Jung W, Jung K, Yun C-H. Screening of Human CYP1A2 and CYP3A4 Inhibitors from Seaweed In Silico and In Vitro. Marine Drugs. 2020; 18(12):603. https://doi.org/10.3390/md18120603

Chicago/Turabian Style

Yim, Sung-Kun, Kian Kim, SangHo Chun, TaeHawn Oh, WooHuk Jung, KyooJin Jung, and Chul-Ho Yun. 2020. "Screening of Human CYP1A2 and CYP3A4 Inhibitors from Seaweed In Silico and In Vitro" Marine Drugs 18, no. 12: 603. https://doi.org/10.3390/md18120603

APA Style

Yim, S.-K., Kim, K., Chun, S., Oh, T., Jung, W., Jung, K., & Yun, C.-H. (2020). Screening of Human CYP1A2 and CYP3A4 Inhibitors from Seaweed In Silico and In Vitro. Marine Drugs, 18(12), 603. https://doi.org/10.3390/md18120603

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