Quantitative Structure Activity Relationship (QSAR) Approach to Multiple Drug Resistance (MDR) Modulators Based on Combined Hybrid System

Wu, Jianhua; Li, Xin; Cheng, Wan-Jung; Xie, Qinjian; Liu, Yin-Qian; Zhao, Chunyan

doi:10.1002/qsar.200860134

Cited by 9 publications

(3 citation statements)

References 36 publications

(29 reference statements)

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“…Molecular descriptors encoding physic-chemical chemical properties and frameworks of chemical molecules are widely used in the investigation of chemoinformatics and quantitative structure activity relationships (QSAR) [ 41 , 42 , 43 , 44 ]. In this part, the relationships between above tested inflammatory factors and 29 molecular descriptors, including 18 3D-MoRSE descriptors, were analyzed by PCA and visualized in the biplot ( Figure 8 ).…”

Section: Resultsmentioning

confidence: 99%

1,10-Secoguaianolides from Artemisia austro-yunnanensis and Their Anti-Inflammatory Effects

et al. 2018

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Seven 1,10-secoguaianolides 1–7, including a new one (compound 1), were isolated from Artemisia austro-yunnanensis and identified by HRESIMS and other spectroscopic methods. Their anti-inflammatory effects were evaluated by the model of LPS-induced RAW264.7 cells in vitro. Bioassay results showed that six of them (1–4, 6 and 7), with the exception of 5, produce some cytotoxicity on RAW264.7 cells at its high dosage, can significantly decrease the release of NO, TNF-α, IL-1β, IL-6 and PGE2 in a dose dependent manner, and down-regulate the expression of proteins iNOS and COX-2. The mechanism study indicated they regulated the NF-κB dependent transcriptional activity through decreasing the phosphorylation of NF-κB. Further, the relationship between their structures and cytokines to anti-inflammatory were studied by PCA and discussed.

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Section: Resultsmentioning

confidence: 99%

1,10-Secoguaianolides from Artemisia austro-yunnanensis and Their Anti-Inflammatory Effects

et al. 2018

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“…Molecular descriptors based on physicochemical properties are widely used in the determination of quantitative structure activity relationships (QSAR) (Wu et al , ; Arsuaga et al , ; Matteis et al , ). The following molecular descriptors were selected and calculated using the semi‐empirical AM1 method with molecular operating environment (MOE): number of hydrogen bond acceptor atoms (HBA), number of hydrogen bond donor atoms (HBD), dipole moment (dipole), logarithm of the octanol/water partition coefficient (log P o/w), water accessible surface area of all hydrophobic atoms (ASA‐H), water accessible surface area of all polar atoms (ASA‐P), highest occupied molecular orbital energy (HOMO), lowest unoccupied molecular orbital energy (LUMO) and molar refractivity (MR).…”

Section: Methodsmentioning

confidence: 99%

Reversal Effects of Components from the Fruits of Illicium simonsii on Human Adriamycin‐resistant MCF‐7 and 5‐Fluorouracil‐resistant Bel7402 Cells

Wei

Wang

Kong

2011

Phytotherapy Research

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Twenty-one compounds including seven characteristic sesquiterpene lactones were isolated from Illicium simonsii and screened in vitro for their potential to restore the sensitivity of Adriamycin (ADR) resistant breast cancer cells (MCF-7/ADR) and 5-fluorouracil-resistant hepatocellular carcinoma cells (Bel7402/5-FU) to ADR and 5-fluorouracil, respectively. These compounds were found to be non-toxic to a panel of tumour cell lines: human breast cancer cells (MCF-7), cervical cancer cells (HeLa), hepatic liver carcinoma cells (HepG-2, Bel7402) and gastric carcinoma cells (BGC-823, SGC-7901). Five compounds showed an obvious decrease in the IC(50) of doxorubicin in MCF-7/ADR and four compounds sensitized Bel7402/5-FU to 5-fluorouracil at non-toxic concentrations. The relationship between the structure of these non-cytotoxic substances and their multidrug-resistant (MDR) reversal abilities was investigated by principal component analysis (PCA) of the reversing fold (RF) values of these compounds and their calculated molecular descriptors of the tested substances. No correlations were found between the reversal potencies of these compounds to the two MDR cells. Compounds with lower polarity generally had stronger sensitizing ability to the P-glycoprotein (Pgp) overexpressed MCF-7/ADR cells. On the other hand, higher hydrophilic compounds seemed to exhibit a stronger reversal effect to the MDR-associated protein (MRP) overexpressed Bel7402/5-FU cell line. Our findings favoured further investigations on the active substances and the underlying mechanisms.

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“…Level of significance was set at 5%. Molecular descriptors, presenting features and properties of some function of numerical molecular, are widely used in the investigation of quantitative structure activity relationships (QSAR) (Arsuaga et al, 2010;De Matteis et al, 2010;Wu et al, 2010). In this part, 35 molecular descriptors were selected and calculated using the semi-empirical AM1 method with MOE software to characterize the structures of our tested compounds.…”

Section: S35 Statistical Analysismentioning

confidence: 99%

Sesquiterpene lactones from Artemisia austroyunnanensis suppresses ROS production and reduces cytokines, iNOS and COX-2 levels via NF-KB pathway in vitro

Liu

Liú

Cheng

et al. 2019

Natural Product Research

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The inhibitory effects of six sesquiterpene lactones (1-6) isolated from Artemisia austroyunnanensis Ling & Y. R. Ling were studied on the LPS-induced inflammatory mediator production in RAW264.7 cells. The results showed they can decrease the level of ROS in a concentration-dependent response. The compounds down-regulate the expression of iNOS and COX-2 and a series of classical inflammatory factors, including TNF-α, IL-1β, IL-6 and IL-10. These effects can be partially explained by the supression of the phosphorylation of NF-κB. Additionally, the relationship between their structures and inflammatory factors was analyzed and discussed.

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Quantitative Structure Activity Relationship (QSAR) Approach to Multiple Drug Resistance (MDR) Modulators Based on Combined Hybrid System

Cited by 9 publications

References 36 publications

1,10-Secoguaianolides from Artemisia austro-yunnanensis and Their Anti-Inflammatory Effects

1,10-Secoguaianolides from Artemisia austro-yunnanensis and Their Anti-Inflammatory Effects

Reversal Effects of Components from the Fruits of Illicium simonsii on Human Adriamycin‐resistant MCF‐7 and 5‐Fluorouracil‐resistant Bel7402 Cells

Sesquiterpene lactones from Artemisia austroyunnanensis suppresses ROS production and reduces cytokines, iNOS and COX-2 levels via NF-KB pathway in vitro

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