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JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN · 2018 ·Vol. 32 ·期 2 ·313-319 · IF 2.356

Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952–2016

Gasteiger Johann,Martin Yvonne,Nicholls Anthony,Oprea Tudor I.,Stouch Terry

David Weininger’s career, accomplishments, genius, and friendship are warmly remembered by several of his colleagues, friends, and admirers.

研究领域: 化学信息学 · 计算化学
✓ 已验证 DOI PubMed 高影响因子
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VIBRATIONAL SPECTROSCOPY · 2020 · IF 1.917

Facile Chemical Analysis of Live Cell Activities by Fourier Transform Infrared (FTIR) Spectroscopy in the Transmission Mode

Ren Hu,Cheng Zong,Long-xiang Lin,Ting Wei,Qian Cheng,Yan-xia Jiang,Chang-jian Lin,Bin Ren,Zhong-qun Tian

A facile Fourier transform infrared (FTIR) spectroscopy is developed to detect live cell activities in the transmission mode. With the use of an O ring to aid cell culture on optical windows, live cell activities can be semi-quantitatively investigated using a commercially available demountable liquid device by FTIR spectroscopy in the transmission mode. Cellular volume adaptation to osmolarity was observed by FTIR spectra for PC12 cells. The chemical information upon growth of human cervical cancer cell line, HeLa cells, were investigated by FTIR at interval incubation time. Glycogen enrichment concurring with cell proliferation was illustrated, but the dissipation of glycogen upon subculturing is to be understood. Further comparison of the CaSki cells with its counterpart Ect1/E6E7 cells revealed bands features for the discrimination of the two cell types. These results demonstrate that the developed protocol can be complementary to microincubators and facilitate chemical analyses of live cellular activities by FTIR spectroscopy in the transmission mode.

研究领域: 生物化学 · 细胞生物学 · 医学检测
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JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS · 2024 · IF 3.1

A novel strategy for the multi-components division and discovering pharmacodynamic material basis of Chinese herbal compounds: A case study of Xian-Ling-Gu-Bao capsule

Yuxin Guan,Bing Yang,Jingqi Zeng,Yulin Mo,Xiaochun Wu,Yanjun Yang,Liang Feng,Xiaobin Jia

The therapeutic effects of Chinese herbal compounds are often achieved through the synergistic interactions of multiple ingredients. However, current research predominantly focuses on individual ingredients, neglecting the holistic nature of Chinese herbal compounds. This study proposes a novel strategy to elucidate the pharmacodynamic material basis of Chinese herbal compounds based on their multi-components (components named ‘ZuFen’ in China, it refers to multiple ingredients with similar chemical structures) composition, using the Xian-Ling-Gu-Bao (XLGB) capsule as a case study. Cheminformatics-based components partitioning was conducted after sourcing ingredients from various databases, resulting in a total of 856 ingredients which were categorized into nine major components. Furthermore, the pharmacodynamic ingredients of XLGB capsule were determined by analyzing the ingredients that were absorbed into the bloodstream. Through a combination of these ingredients and screening for absorption, the Dipsacus asper saponin components, Psoralea corylifolia coumarin components, and Epimedium flavonoid polyglycosides components were isolated. The anti-osteoporosis efficacy of these components were evaluated in zebrafish, demonstrating their capability to reverse mineralization reduction caused by prednisolone. These findings further support the idea that these components serve as the material basis for the pharmacological efficacy of XLGB capsule. This study provides a novel systematic strategy for discovering the pharmacodynamic material basis of the efficacy of Chinese herbal compounds based on a ‘multi-components’ perspective.

研究领域: 中药学 · 药理学 · 生物信息学
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