ETHNOPHARMACOLOGICAL RELEVANCEChamomile (M. chamomilla L.) is an herbaceous plant from family Astereaceae, that has a long history of use in traditional medicine. It has been used as herbal remedies for thousands of years to treat several diseases, including infections, neuropsychiatric, respiratory, gastrointestinal, and liver disorders. Chronic inflammation is involved in the pathogenesis of most infectious and non-infectious diseases and macrophages are considered the major cellular players that drive disease initiation and maintenance.AIM OF THE STUDYThe aim of this study was to evaluate the variation in the chemical profile of the essential oil of M. chamomilla plants collected in three experimental field sites in the Molise region. Additionally, we evaluated the pharmacological mechanism behind the anti-inflammatory effect of M. chamomilla essential oils.MATERIAL AND METHODSThree essential oils (called GC1, GC2 and GC3) were extracted from aerial parts of M. chamomilla by hydrodistillation and chemical composition was analyzed by gas chromatography-mass spectrometry (GC-MS). The essential oils were tested for their ability to modulate pro-inflammatory murine macrophages and human peripheral blood mononuclear cells (PBMCs) functions.RESULTSThe chemical analysis of the samples revealed the presence of a high content of the oxygenated sesquiterpenes that represented more than the half of the entire oils. GC1, GC2 and GC3 essential oils significantly attenuated LPS/IFN-γ-induced inflammation by reducing M1 polarization. In details, they showed significant anti-inflammatory property by inhibiting NO, TNF-α and IL-6 production. These effects were correlated to a suppression of LPS-mediated p65 activation, the critical transactivation subunit for NF-κB transcription factor. Oxidative stress may trigger macrophages activation and elicit strong immune responses. Our study demonstrated that GC1, GC2 and GC3 were highly effective at increasing GCL and HMOX-1 anti-oxidant enzymes expression leading to the rapid scavenging of ROS. The antioxidant activity of these oils was explained throughout the activation of NRF2 signaling pathway. Next, we demonstrated that essential oils were able to reduce CD4⁺ T cell activation which are also involved in inflammatory processes.CONCLUSIONSOur data describe for the first time that chamomile essential oils exerted their anti-inflammatory and antioxidant activity by modulating macrophages and CD4⁺ T cells-mediate immune response.

21 Dec 2021·ACS OmegaQ3 · CHEMISTRY

Mitochondrial-Respiration-Improving Effects of Three Different Gardeniae Fructus Preparations and Their Components

Q3 · CHEMISTRY

ArticleOA

Author: Zhang, Cun ; Wang, Yun ; Li, Lingyun ; Li, Shaojing ; Liu, Mengjiao ; Li, Puling ; Li, Xiaoqing ; Zhang, Xue ; Dai, Yejia

The processing method for Chinese traditional herbal medicine is "Pao Zhi" in Chinese. This study examined the efficacy of the Pao Zhi on the preparations of Gardeniae Fructus (GF) on a mitochondrial respiratory function in rats. To determine the efficacy of Pao Zhi, we investigated the effects of GF heat processing on mitochondrial respiratory function. To test the GF components, the rats were randomly divided into a geniposide-alone group, crocin-alone group, and combination groups and treated with geniposide and crocin at different ratios. The results showed that a high dose, raw GF was more effective in improving the neurological function, mitochondrial respiratory function, and activities of Na⁺-K⁺-ATPase and Ca²⁺-Mg²⁺-ATPase than the preparations that underwent heating. Moreover, mitochondrial ROS production was the lowest in the raw GF-treated group. In addition, treatments with crocin and GC3 were more effective than geniposide in improving the functional deficit in MCAO rats. In conclusion, our results suggest that raw GF is the most suitable preparation for the treatment of cerebral ischemia, and its underlying mechanisms may be associated with the improvement of mitochondrial respiratory function, increased activities of Na⁺-K⁺-ATPase and Ca²⁺-Mg²⁺-ATPase, and reduced oxidative stress in mitochondria. Our findings suggest that raw GF, especially crocin, could be an ideal therapeutic agent for ischemic stroke.

01 Jan 2019·Journal of Computer-Aided Molecular Design

D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings

Article

Author: Bembenek, Scott D ; Gaieb, Zied ; Yang, Huanwang ; Ameriks, Michael K ; Mirzadegan, Tara ; Shao, Chenghua ; Burley, Stephen K ; Parks, Conor D ; Amaro, Rommie E ; Gilson, Michael K ; Nevins, Neysa ; Walters, W Patrick ; Lambert, Millard H ; Chiu, Michael

The Drug Design Data Resource aims to test and advance the state of the art in protein-ligand modeling by holding community-wide blinded, prediction challenges. Here, we report on our third major round, Grand Challenge 3 (GC3). Held 2017-2018, GC3 centered on the protein Cathepsin S and the kinases VEGFR2, JAK2, p38-α, TIE2, and ABL1, and included both pose-prediction and affinity-ranking components. GC3 was structured much like the prior challenges GC2015 and GC2. First, Stage 1 tested pose prediction and affinity ranking methods; then all available crystal structures were released, and Stage 2 tested only affinity rankings, now in the context of the available structures. Unique to GC3 was the addition of a Stage 1b self-docking subchallenge, in which the protein coordinates from all of the cocrystal structures used in the cross-docking challenge were released, and participants were asked to predict the pose of CatS ligands using these newly released structures. We provide an overview of the outcomes and discuss insights into trends and best-practices.

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Indication	Highest Phase	Country/Location	Organization	Date
Alzheimer Disease	Preclinical	CN	Beijing Science Sun Pharmaceutical Co., Ltd.	-
Ischemic stroke	Preclinical	CN	Beijing Science Sun Pharmaceutical Co., Ltd.	-

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