A Combined Pharmacophore-Based Virtual Screening, Docking Study and Molecular Dynamics (MD) Simulation Approach to Identify Inhibitors with Novel Scaffolds for Myeloid cell leukemia (Mcl-1)

Guang-kai Bao,Lu Zhou,Tai-jin Wang,Lu-fen He,Tao Liu 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.7

Chemical feature based quantitative pharmacophore models were generated using the HypoGen module implemented in DS2.5. The best hypothesis, Hypo1, which was characterized by the highest correlation coefficient (0.96), the highest cost difference (61.60) and the lowest RMSD (0.74), consisted of one hydrogen bond acceptor, one hydrogen bond donor, one hydrophobic and one ring aromatic. The reliability of Hypo1 was validated on the basis of cost analysis, test set, Fischer’s randomization method and GH test method. The validated Hypo1 was used as a 3D search query to identify novel inhibitors. The screened molecules were further refined by employing ADMET, docking studies and visual inspection. Three compounds with novel scaffolds were selected as the most promising candidates for the designing of Mcl-1 antagonists. Finally, a 10 ns molecular dynamics simulation was carried out on the complex of receptor and the retrieved ligand to demonstrate that the binding mode was stable during the MD simulation.

A Combined Pharmacophore-Based Virtual Screening, Docking Study and Molecular Dynamics (MD) Simulation Approach to Identify Inhibitors with Novel Scaffolds for Myeloid cell leukemia (Mcl-1)

Bao, Guang-Kai,Zhou, Lu,Wang, Tai-Jin,He, Lu-Fen,Liu, Tao Korean Chemical Society 2014 Bulletin of the Korean Chemical Society Vol.35 No.7

Chemical feature based quantitative pharmacophore models were generated using the HypoGen module implemented in DS2.5. The best hypothesis, Hypo1, which was characterized by the highest correlation coefficient (0.96), the highest cost difference (61.60) and the lowest RMSD (0.74), consisted of one hydrogen bond acceptor, one hydrogen bond donor, one hydrophobic and one ring aromatic. The reliability of Hypo1 was validated on the basis of cost analysis, test set, Fischer's randomization method and GH test method. The validated Hypo1 was used as a 3D search query to identify novel inhibitors. The screened molecules were further refined by employing ADMET, docking studies and visual inspection. Three compounds with novel scaffolds were selected as the most promising candidates for the designing of Mcl-1 antagonists. Finally, a 10 ns molecular dynamics simulation was carried out on the complex of receptor and the retrieved ligand to demonstrate that the binding mode was stable during the MD simulation.

한ㆍ중FTA 추진에 따른 한ㆍ중 무역엽자에 대한 인식도 실태분석

관경개(Guang Qing Kai) 남서울대학교 국제무역연구소 2013 국제무역연구 Vol.3 No.1

1992년 한ㆍ중 무역을 맺은 이래, 양국의 경제무역관계는 빠른속도로 발전하고 있으며, 교류와 협력 또 한 나날이 많아졌다. 한국은 중국의 제3번째 무역파트너이고 중국은 이미 한국의 제3위의 교역파트너가 되었다. 수년간 양국 무역협력 및 성장이 수입 및 수출상품구조에도 큰 변화를 일으켰고, 양국간 투자 및 수입이 활발하다. 무역의 발전 이면에 있는 양국간 무역문제도 심각하게 제기되고 있다. 본문은 설문지를 통해 무역업자가 FTA에 대한 이해정도와 양국간의 무역문제를 해결하는 것을 연구하고 무역의 지속가능한 발전을 도모하고자 한다. 한 중 양국의 경제발전은 동아시아뿐 아니라 세계경제에도 영향을 미치고 있기 때문에 지속가능한 무역발전이 필요하다. From 1992 since the trade between China and Korea, the twocountries estab lished diplomatic relations in rapidly. South Korea has become the third largest trade partner of China, and China has become the largest trade partner of South korea. Through years of development, and trade growth, import export commodity structure have also undergone tremendous changes, the two countries investment import active period. With the rapid development of trade, trade between the two countries also highlights the gradualdeepening. This article through the ques tionnaire survey to study trade industry to understand the level of FTA between China and Korea to solve the trade problems between the two countries, so as to make the trade sustainable development. China South Korea trade has a broad space for development, is expected to double trade, sustainable development, development of Sino Korean economic not tight in East Asia has a huge impact on the world economy, but also has a certain influence.

Discriminating Eggs from Two Local Breeds Based on Fatty Acid Profile and Flavor Characteristics Combined with Classification Algorithms

Xiao-Guang Dong,Li-Bing Gao,Hai-Jun Zhang,Jing Wang,Kai Qiu,Guang-Hai Qi,Shu-Geng Wu 한국축산식품학회 2021 한국축산식품학회지 Vol.41 No.6

This study discriminated fatty acid profile and flavor characteristics of Beijing You Chicken (BYC) as a precious local breed and Dwarf Beijing You Chicken (DBYC) eggs. Fatty acid profile and flavor characteristics were analyzed to identify differences between BYC and DBYC eggs. Four classification algorithms were used to build classification models. Arachidic acid, oleic acid (OA), eicosatrienoic acid, docosapentaenoic acid (DPA), hexadecenoic acid, monounsaturated fatty acids (MUFA), polyunsaturated fatty acids (PUFA), unsaturated fatty acids (UFA) and 35 volatile compounds had significant differences in fatty acids and volatile compounds by gas chromatographymass spectrometry (GC-MS) (p<0.05). For fatty acid data, k-nearest neighbor (KNN) and support vector machine (SVM) got 91.7% classification accuracy. SPME-GC-MS data failed in classification models. For electronic nose data, classification accuracy of KNN, linear discriminant analysis (LDA), SVM and decision tree was all 100%. The overall results indicated that BYC and DBYC eggs could be discriminated based on electronic nose with suitable classification algorithms. This research compared the differentiation of the fatty acid profile and volatile compounds of various egg yolks. The results could be applied to evaluate egg nutrition and distinguish avian eggs.

Effect of Temperature on Wear Behavior in a Ti-V-Cr Base Fireproof Titanium Alloy

Guang-Bao Mi,Kai Yao,Xiao-Hua Min 한국정밀공학회 2017 International Journal of Precision Engineering and Vol.18 No.11

Dry sliding wear tests on pin-on-disk samples were performed in a Ti-35V-15Cr-0.3Si-0.1C fireproof titanium alloy against itself at different temperatures from 298 K to 1173 K. The mean friction coefficient and volume wear rate gradually decreased with an increase of testing temperature, although the volume wear rate at 1173 K exhibited a reverse trend. The tribo-oxide layer did not exist on the worn surface at 298 K, while discontinuous thin tribo-oxide layer was observed at 823 K. The tribo-oxide layer became thick and continuous at 973 K and it contacted with the substrate compactly. When the temperature increased up to 1173 K, the tribo-oxide layer further became thick with formation of cracks inside the layer. The adhesive wear and abrasive wear were the predominant wear mechanism at 298 K. With increasing the testing temperature, the wear mechanism underwent a transition from the abrasive wear and oxidative wear at 823 K to the mild oxidative wear at 973 K, and further to the severe oxidative wear at 1173 K.

Preliminary Application of High-Definition CT Gemstone Spectral Imaging in Hand and Foot Tendons

Kai Deng,Cheng-Qi Zhang,Wei Li,Jun-Jun Wang,Xin-Yi Wang,Tao Pang,Guang-Li Wang,Cheng Liu 대한영상의학회 2012 Korean Journal of Radiology Vol.13 No.6

Objective: To assess the feasibility of visualizing hand and foot tendon anatomy and disorders by Gemstone Spectral Imaging (GSI) high-definition CT (HDCT). Materials and Methods: Thirty-five patients who suffered from hand or foot pain were scanned with GSI mode HDCT and MRI. Spectrum analysis was used to select the monochromatic images that provide the optimal contrast-to-noise ratio (CNR) for tendons. The image quality at the best selected monochromatic level and the conventional polychromatic images were compared. Tendon anatomy and disease were also analyzed at GSI and MRI. Results: The monochromatic images at about 65 keV (mean 65.09 ± 2.98) provided the optimal CNR for hand and foot tendons. The image quality at the optimal selected monochromatic level was superior to conventional polychromatic images (p = 0.005, p < 0.05). GSI was useful in visualizing hand and foot tendon anatomy and disorders. There were no statistical differences between GSI and MRI with regard to tendon thickening (χ2 = 0, p > 0.05), compression (χ2 = 0.5, p > 0.05), absence (χ2 = 0, p > 0.05) and rupture (χ2 = 0, p > 0.05). GSI was significantly less sensitive than MRI in displaying tendon adhesion (χ2 = 4.17, p < 0.05), degeneration (χ2 = 4.17, p < 0.05), and tendinous sheath disease (χ2 = 10.08, p < 0.05). Conclusion: GSI with monochromatic images at 65 keV displays clearly the most hand and foot tendon anatomy and disorders with image quality improved, as compared with conventional polychromatic images. It may be used solely or combined with MRI in clinical work, depending on individual patient disease condition. Objective: To assess the feasibility of visualizing hand and foot tendon anatomy and disorders by Gemstone Spectral Imaging (GSI) high-definition CT (HDCT). Materials and Methods: Thirty-five patients who suffered from hand or foot pain were scanned with GSI mode HDCT and MRI. Spectrum analysis was used to select the monochromatic images that provide the optimal contrast-to-noise ratio (CNR) for tendons. The image quality at the best selected monochromatic level and the conventional polychromatic images were compared. Tendon anatomy and disease were also analyzed at GSI and MRI. Results: The monochromatic images at about 65 keV (mean 65.09 ± 2.98) provided the optimal CNR for hand and foot tendons. The image quality at the optimal selected monochromatic level was superior to conventional polychromatic images (p = 0.005, p < 0.05). GSI was useful in visualizing hand and foot tendon anatomy and disorders. There were no statistical differences between GSI and MRI with regard to tendon thickening (χ2 = 0, p > 0.05), compression (χ2 = 0.5, p > 0.05), absence (χ2 = 0, p > 0.05) and rupture (χ2 = 0, p > 0.05). GSI was significantly less sensitive than MRI in displaying tendon adhesion (χ2 = 4.17, p < 0.05), degeneration (χ2 = 4.17, p < 0.05), and tendinous sheath disease (χ2 = 10.08, p < 0.05). Conclusion: GSI with monochromatic images at 65 keV displays clearly the most hand and foot tendon anatomy and disorders with image quality improved, as compared with conventional polychromatic images. It may be used solely or combined with MRI in clinical work, depending on individual patient disease condition.

Vitrification of Dry Wastes From Nuclear Power Plants in China

Guang Fang,Xiujian Zhao,Kai Xu 한국방사성폐기물학회 2023 한국방사성폐기물학회 학술논문요약집 Vol.21 No.1

With the rapid growth of nuclear power in China, a large number of dry wastes, which mainly include the high efficiency particulate air filters (glass fiber), cotton, polyethylene, and absorbent paper with low-level radioactivity and high volume, will be produced during the operation and maintenance of the nuclear power plants. Thermal plasma treatment is a world acceptable technology to incinerate and immobilize radioactive wastes, owing to the high volume reduction factor and the excellent chemical durability of the vitrified waste form. China has developed thermal plasma technology for the treatment of dry wastes from nuclear power plants for more than 15 years and the pilot plant has been constructed. This work will concentrate on the formulation of waste glass fiber to adapt to the vitrification process. A three-component (glass fiber-CaO-Na2O) constrained-region mixture experiment was designed and their viscosity data was mainly studied. The quadratic Scheff? model was used to plot the component effect on melting temperature. The retentions of simulated nuclides, such as Co, Sr, and Cs in the glasses were analyzed. In addition, the glass fiber as a glass matrix to immobilize residual ashes from the thermal plasma gasification of cotton, polyethylene, and absorbent paper was investigated as well.

Meromorphic Function Sharing Two Small Functions with Its Derivative

Liu, Kai,Qi, Xiao-Guang Department of Mathematics 2009 Kyungpook mathematical journal Vol.49 No.2

In this paper, we deal with the problem of uniqueness of meromorphic functions that share two small functions with their derivatives, and obtain the following result which improves a result of Yao and Li: Let f(z) be a nonconstant meromorphic function, k > 5 be an integer. If f(z) and g(z) = $a_1(z)f(z)+a_2(z)f^{(k)}(z)$ share the value 0 CM, and share b(z) IM, $\overline{N}_E(r,f=0=F^{(k)})=S(r)$, f${\equiv}$g, where $a_1(z)$, $a_2(z)$ and b(z) are small functions of f(z).

Kojic Acid Protects C57BL/6 Mice from Gamma-irradiation Induced Damage

Wang, Kai,Liu, Chao,Di, Chan-Juan,Ma, Cong,Han, Chun-Guang,Yuan, Mei-Ru,Li, Peng-Fei,Li, Lu,Liu, Yong-Xue Asian Pacific Journal of Cancer Prevention 2014 Asian Pacific journal of cancer prevention Vol.15 No.1

The radioprotective effects of a single administration of kojic acid (KA) against ionizing radiation were evaluated via assessment of 30-day survival and alterations of peripheral blood parameters of adult C57BL/6 male mice. The 30-day survival rate of mice pretreated with KA (75 or 300 mg/kg body weight, KA75 or KA300) subcutaneously 27 h prior to a lethal dose (8 Gy, 153.52 cGy/min) of gamma irradiation was higher than that of mice irradiated alone (40% or 60% vs 0%). It was observed that the white blood cell (WBC) count/the red blood cell (RBC) count, haemoglobin content, haematocrit and platelet count of mice with or without KA pretreatment as exposed to a sub-lethal dose (4 Gy, 148.14 cGy/min) of gamma irradiation decreased maximally at day 4/day 8 post-irradiation. Although the initial WBC values were low in KA300 or WR-2721 (amifostine) groups, they significantly recovered to normal at day 19, whereas in the control group they did not. The results from the cytotoxicity and cell viability assays demonstrated that KA could highly protect Chinese hamster ovary (CHO) cells against ionizing radiation with low toxicity. In summary, KA provides marked radioprotective effects both in vivo and in vitro.

Comparison of amino acid digestibility of soybean meal, cottonseed meal, and low-gossypol cottonseed meal between broilers and laying hens

Qiu Kai,Wang Xiao-cui,Wang Jing,Wang Hao,Qi Guang-hai,Zhang Hai-jun,Wu Shu-geng 아세아·태평양축산학회 2023 Animal Bioscience Vol.36 No.4

Objective: This study aimed to determine and compare the apparent ileal digestibility (AID) and the standardized ileal digestibility (SID) of amino acids (AA) in soybean meal (SBM), cottonseed meal (CSM), and low-gossypol cottonseed meal (LCSM) fed to broiler chickens and laying hens. Methods: Three semi-purified diets containing the identical crude protein concentration at 20% were formulated to contain SBM, CSM, or LCSM as the sole source of N. A N-free diet was also formulated to estimate the basal ileal endogenous losses of AA for broilers and hens. A total of 300 male Ross 308 chicks at one-day-old and 144 Hy-Line Brown laying hens at 30-week-old with initial egg production rate of 88.3%±1.0% were randomly allocated into 1 of 4 dietary treatments, respectively. Results: CSM and LCSM showed more Arg and Cys+Met while less Lys, Ile, Leu, and Thr relative to SBM. Significant interactions existed between species and experimental diets for AID (except for Arg, Asp, Glu, Gly, and Pro) and SID (except for Arg, His, and Phe) of most AA. Most AA in diets showed higher AID (except for Lys) and SID (except for Lys, Met, and Ser) in broilers relative to laying hens. The AID and SID of all AA were significantly different between the three diets. In broilers, the AID and SID of most indispensable AA except for Arg in SBM and LCSM was higher than CSM. In laying hens, the AID and SID of most indispensable AA except for Arg, Met+Cys, and Phe in SBM was higher than CSM and LCSM. Conclusion: The accurate determination of AID and SID of AA in CSM and LCSM for broilers and layers benefits the application of CSM and LCSM in chicken diets. The cottonseed by-products CSM or LCSM showed the species-specific AA digestibility values for broilers and layers.