Molecular docking and multivariate analysis studies of active compounds in the safflower injection

Fan, Jianxin; Qin, Xuemei; Li, Zhenyu

doi:10.1080/10826076.2019.1665540

Cited by 4 publications

(4 citation statements)

References 39 publications

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“…Before docking, the ligands and acceptors need to minimize energy, delete the water molecules of acceptors (PDB files), add polar hydrogen atoms, give charge and add magnetic field. All substructures within the radius of 0.65 nm were used as the active pocket of the binding site [ 29 ]. All parameters are set by default except for special instructions.…”

Section: Methodsmentioning

confidence: 99%

Interaction between piperine and genes associated with sciatica and its mechanism based on molecular docking technology and network pharmacology

2020

Mol Divers

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Piperine is the main active component of Piper longum L., which is also the main component of anti-sciatica Mongolian medicine Naru Sanwei pill. It has many pharmacological activities such as anti-inflammatory and immune regulation. This paper aims to preliminarily explore the potential mechanism of piperine in the treatment of sciatica through network pharmacology and molecular docking. TCMSP, ETCM database and literature mining were used to collect the active compounds of Piper longum L. Swiss TargetPrediction and SuperPred server were used to find the targets of compounds. At the same time, CTD database was used to collect the targets of sciatica. Then the above targets were compared and analyzed to select the targets of anti-sciatica in Piper longum L. The Go (gene ontology) annotation and KEGG pathway of the targets were enriched and analyzed by Metascape database platform. The molecular docking between the effective components and the targets was verified by Autodock. After that, the sciatica model of rats was established and treated with piperine. The expression level of inflammatory factors and proteins in the serum and tissues of rat sciatic nerve were detected by ELISA and Western blot. HE staining and immunohistochemistry were carried out on the sciatica tissues of rats. The results showed that Piper longum L. can regulate the development of sciatica and affect the expressions of PPARG and NF-kB1 through its active ingredient piperine, and there is endogenous interaction between PPARG and NF-kB1.Jiu-wang Yu and Hong-wei Yuan have contributed equally to this work.

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Section: Methodsmentioning

confidence: 99%

Interaction between piperine and genes associated with sciatica and its mechanism based on molecular docking technology and network pharmacology

2020

Mol Divers

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“…The UV chromatogram at 265 nm and total ion chromatogram in negative mode of SI are shown in Supplementary Figure S1. Thirteen ingredients, including HSYA, SYR, p-CA, SCU, p-HBA, RU, quercetin, transcinnamic acid, kaempferol, adenosine, uridine, guanosine, and cytidine, identified via HPLC-Q-TOF-MS with the aid of their Frontiers in Pharmacology frontiersin.org previous reported MS information (Fan et al, 2019) and HPLC-MS-MS with the standard references, are listed in Supplementary Tables S1, S2.…”

Section: Chemical Substance Basis Of Safflower Injectionmentioning

confidence: 99%

“…Safflower injection (SI), a water-extract preparation from safflower ( Carthamus tinctorius L.), has been widely used for the treatment of cardio-cerebrovascular diseases, such as coronary heart disease ( Lin, 2012 ), acute coronary syndromes ( Lu et al, 2021 ), and acute cerebral infarction ( Zhang, 2020 ). Its main components include quinochalcones, flavonoids, phenylpropanoids, nucleosides, organic acids, and other compounds ( Zhao et al, 2014 ; Fan et al, 2019 ). Its adverse drug reactions have gradually increased with the increase of clinical use, and the most serious one is allergic shock ( Sun et al, 2013 ).…”

Section: Introductionmentioning

confidence: 99%

Identification of pharmacokinetic markers for safflower injection using a combination of system pharmacology, multicomponent pharmacokinetics, and quantitative proteomics study

et al. 2022

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Safflower injection (SI), a water-extract preparation from safflower (Carthamus tinctorius L.), has been widely used for the treatment of cardio-cerebrovascular diseases. This work aims to develop an approach for identifying PK markers of cardiovascular herbal medicines using SI as a case study. Firstly, qualitative and quantitative analyses were performed to reveal ingredients of the preparation via HPLC-MS. Subsequently, multiple PK ingredients and integrated PK investigations were carried out to ascertain ingredients with favorable PK properties (e.g., easily detected at conventional PK time points and high system exposure) for the whole preparation. Next, ingredients against cardiovascular diseases (CVDs) in the preparation were predicted with target fishing and system pharmacology studies. Finally, ingredients with favorable PK properties, satisfactory PK representativeness for the preparation, and high relevance to CVDs were considered as potential PK markers. Their therapeutic effect was further evaluated using the H2O2-induced H9c2 cardiomyocyte-injured model and a proteomics study to identify objective PK markers. As results, it disclosed that SI mainly contains 11 ingredients. Among them, five ingredients, namely, hydroxysafflor yellow A (HSYA), syringin (SYR), p-coumaric acid (p-CA), scutellarin (SCU), and p-hydroxybenzaldehyde (p-HBA), showed favorable PK properties. HSYA, SYR, and rutin (RU) were predicted to show high relevance to CVDs and screened as potential PK markers. However, only HSYA and SYR were confirmed as therapeutic ingredients against CVDs. Combined with these findings, only HSYA demonstrated satisfactory representativeness on PK properties and therapeutic effects of multiple ingredients of the preparation, thereby indicating that HSYA is a potential PK marker for the SI. The results of this study can provide a reference for the characterization of PK markers for traditional Chinese medicines.

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“…Notably, the medical use of Carthami Flos ( Figure 1B, the dried florets of C. tinctorius) was first documented in the Golden Chamber Synopsis (Han Dynasty,~2000 years ago) (Ma et al, 2014), and also described in the Compendium of Materia Medica (Ming Dynasty,~500 years ago) as being able to "invigorate the blood circulation", suggestive of its potential uses against circulatory system diseases. In modern Chinese clinic, Honghua injection (made from the water extract of Carthami Flos) and Danhong injection (extracted and refined from Salviae miltiorrhizae Radix et Rhizoma and Carthami Flos herb pair) are widely used for the treatment of coronary heart disease, angina pectoris, myocardial infarction, ischemic encephalopathy, and cerebral thrombosis (Fan et al, 2019;Zhang et al, 2019).…”

Section: Introductionmentioning

confidence: 99%

Therapeutic Potential of Hydroxysafflor Yellow A on Cardio-Cerebrovascular Diseases

Bai

Wang

et al. 2020

Front. Pharmacol.

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The incidence rate of cardio-cerebrovascular diseases (CCVDs) is increasing worldwide, causing an increasingly serious public health burden. The pursuit of new promising treatment options is thus becoming a pressing issue. Hydroxysafflor yellow A (HSYA) is one of the main active quinochalcone C-glycosides in the florets of Carthamus tinctorius L., a medical and edible dual-purpose plant. HSYA has attracted much interest for its pharmacological actions in treating and/or managing CCVDs, such as myocardial and cerebral ischemia, hypertension, atherosclerosis, vascular dementia, and traumatic brain injury, in massive preclinical studies. In this review, we briefly summarized the mode and mechanism of action of HSYA on CCVDs based on these preclinical studies. The therapeutic effects of HSYA against CCVDs were presumed to reside mostly in its antioxidant, anti-inflammatory, and neuroprotective roles by acting on complex signaling pathways.

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Molecular docking and multivariate analysis studies of active compounds in the safflower injection

Cited by 4 publications

References 39 publications

Interaction between piperine and genes associated with sciatica and its mechanism based on molecular docking technology and network pharmacology

Interaction between piperine and genes associated with sciatica and its mechanism based on molecular docking technology and network pharmacology

Identification of pharmacokinetic markers for safflower injection using a combination of system pharmacology, multicomponent pharmacokinetics, and quantitative proteomics study

Therapeutic Potential of Hydroxysafflor Yellow A on Cardio-Cerebrovascular Diseases

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