Anti-Oxidation and Anti-Inflammatory Potency Evaluation of Ferulic Acid Derivatives Obtained through Virtual Screening

Various factors such as ultraviolet rays can cause a continuous threat to our skin, resulting in inflammation or oxidation problems. Ferulic acid (FA), with certain antioxidant and anti-inflammatory properties, is widely used in many cosmetics, even used to treat various diseases in the clinic. In t...

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Autores principales:	Yuqi Shi, Xuelian Chen, Shaojia Qiang, Jie Su, Jiazhong Li
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	ferulic acid virtual screening free radical scavenging anti-inflammation antioxidant Biology (General) QH301-705.5 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/36adfd7f10664806aa20eef871cff636
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spelling	oai:doaj.org-article:36adfd7f10664806aa20eef871cff6362021-11-11T16:47:58ZAnti-Oxidation and Anti-Inflammatory Potency Evaluation of Ferulic Acid Derivatives Obtained through Virtual Screening10.3390/ijms2221113051422-00671661-6596https://doaj.org/article/36adfd7f10664806aa20eef871cff6362021-10-01T00:00:00Zhttps://www.mdpi.com/1422-0067/22/21/11305https://doaj.org/toc/1661-6596https://doaj.org/toc/1422-0067Various factors such as ultraviolet rays can cause a continuous threat to our skin, resulting in inflammation or oxidation problems. Ferulic acid (FA), with certain antioxidant and anti-inflammatory properties, is widely used in many cosmetics, even used to treat various diseases in the clinic. In this study, the FA structural skeleton was used to search for FA derivatives. Then, molecular docking, the rule of five, and Veber rules were performed to virtually screen compounds that can bind to proteins with a good drug likeness. DPPH and ABTS were used to evaluate their antioxidant potency and an MTT assay was employed to investigate the toxicities of the compounds, while Griess Reaction System and ELISA were used to judge the concentration variations of NO and different inflammatory factors (TNF-α, IL-1β, and IL-6). Western blotting featured nitric oxide synthase (iNOS) and cyclooxygenase-2 (COX-2) protein expression levels. The trend of the intracellular changes of reactive oxygen species (ROS) was detected by the DCFH-DA method and fluorescence staining. As a result, we found that the ferulic acid derivative S-52372 not only had certain scavenging effects on free radicals in biochemical experiments, but also prevented inflammation and oxidative stress in LPS-stimulated RAW264.7 cells in the cellular environment; intracellular ROS and inflammatory mediators, including iNOS, COX-2, TNF-α, and IL-6, were also suppressed. In a computer prediction, S-52372 owned better water solubility and lower toxicity than FA. This compound deserves further research to find an ideal FA derivative.Yuqi ShiXuelian ChenShaojia QiangJie SuJiazhong LiMDPI AGarticleferulic acidvirtual screeningfree radical scavenginganti-inflammationantioxidantBiology (General)QH301-705.5ChemistryQD1-999ENInternational Journal of Molecular Sciences, Vol 22, Iss 11305, p 11305 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	ferulic acid virtual screening free radical scavenging anti-inflammation antioxidant Biology (General) QH301-705.5 Chemistry QD1-999
spellingShingle	ferulic acid virtual screening free radical scavenging anti-inflammation antioxidant Biology (General) QH301-705.5 Chemistry QD1-999 Yuqi Shi Xuelian Chen Shaojia Qiang Jie Su Jiazhong Li Anti-Oxidation and Anti-Inflammatory Potency Evaluation of Ferulic Acid Derivatives Obtained through Virtual Screening
description	Various factors such as ultraviolet rays can cause a continuous threat to our skin, resulting in inflammation or oxidation problems. Ferulic acid (FA), with certain antioxidant and anti-inflammatory properties, is widely used in many cosmetics, even used to treat various diseases in the clinic. In this study, the FA structural skeleton was used to search for FA derivatives. Then, molecular docking, the rule of five, and Veber rules were performed to virtually screen compounds that can bind to proteins with a good drug likeness. DPPH and ABTS were used to evaluate their antioxidant potency and an MTT assay was employed to investigate the toxicities of the compounds, while Griess Reaction System and ELISA were used to judge the concentration variations of NO and different inflammatory factors (TNF-α, IL-1β, and IL-6). Western blotting featured nitric oxide synthase (iNOS) and cyclooxygenase-2 (COX-2) protein expression levels. The trend of the intracellular changes of reactive oxygen species (ROS) was detected by the DCFH-DA method and fluorescence staining. As a result, we found that the ferulic acid derivative S-52372 not only had certain scavenging effects on free radicals in biochemical experiments, but also prevented inflammation and oxidative stress in LPS-stimulated RAW264.7 cells in the cellular environment; intracellular ROS and inflammatory mediators, including iNOS, COX-2, TNF-α, and IL-6, were also suppressed. In a computer prediction, S-52372 owned better water solubility and lower toxicity than FA. This compound deserves further research to find an ideal FA derivative.
format	article
author	Yuqi Shi Xuelian Chen Shaojia Qiang Jie Su Jiazhong Li
author_facet	Yuqi Shi Xuelian Chen Shaojia Qiang Jie Su Jiazhong Li
author_sort	Yuqi Shi
title	Anti-Oxidation and Anti-Inflammatory Potency Evaluation of Ferulic Acid Derivatives Obtained through Virtual Screening
title_short	Anti-Oxidation and Anti-Inflammatory Potency Evaluation of Ferulic Acid Derivatives Obtained through Virtual Screening
title_full	Anti-Oxidation and Anti-Inflammatory Potency Evaluation of Ferulic Acid Derivatives Obtained through Virtual Screening
title_fullStr	Anti-Oxidation and Anti-Inflammatory Potency Evaluation of Ferulic Acid Derivatives Obtained through Virtual Screening
title_full_unstemmed	Anti-Oxidation and Anti-Inflammatory Potency Evaluation of Ferulic Acid Derivatives Obtained through Virtual Screening
title_sort	anti-oxidation and anti-inflammatory potency evaluation of ferulic acid derivatives obtained through virtual screening
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/36adfd7f10664806aa20eef871cff636
work_keys_str_mv	AT yuqishi antioxidationandantiinflammatorypotencyevaluationofferulicacidderivativesobtainedthroughvirtualscreening AT xuelianchen antioxidationandantiinflammatorypotencyevaluationofferulicacidderivativesobtainedthroughvirtualscreening AT shaojiaqiang antioxidationandantiinflammatorypotencyevaluationofferulicacidderivativesobtainedthroughvirtualscreening AT jiesu antioxidationandantiinflammatorypotencyevaluationofferulicacidderivativesobtainedthroughvirtualscreening AT jiazhongli antioxidationandantiinflammatorypotencyevaluationofferulicacidderivativesobtainedthroughvirtualscreening
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Anti-Oxidation and Anti-Inflammatory Potency Evaluation of Ferulic Acid Derivatives Obtained through Virtual Screening

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