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Free Energy Change of Micelle Formation for Sodium Dodecyl Sulfate from a Dispersed State in Solution to Complete Micelles along Its Aggregation Pathways Evaluated by Chemical Species Model Combined with Molecular Dynamics Calculations

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物理化学学报 2018年第10期34卷 1163-1170页

作者： YOSHII Noriyuki KOMORI Mika KAWADA Shinji TAKABAYASHI Hiroaki FUJIMOTO Kazushi okazaki susumu Center for Computational Science Graduate School of EngineeringNagoya UniversityNagoya 464-8603Japan Department of Applied Chemistry Nagoya UniversityNagoya 464-8603Japan

Surfactant molecules, when dispersed in solution, have been shown to spontaneously form aggregates. Our previous studies on molecular dynamics(MD) calculations have shown that ionic sodium dodecyl sulfate molecules quickly aggregated even when the aggregation number is small. The aggregation rate, however, decreased for larger aggregation numbers. In addition, studies have shown that micelle formation was not completed even after a 100 ns-long MD run(Chem. Phys. Lett. 2016, 646, 36). Herein, we analyze the free energy change of micelle formation based on chemical species model combined with molecular dynamics calculations. First, the free energy landscape of the aggregation, ?G_(i+j)^+, where two aggregates with sizes i and j associate to form the(i + j)-mer, was investigated using the free energy of micelle formation of the i-mer, G_i^+, which was obtained through MD calculations. The calculated ?G_(i+j)^+ was negative for all the aggregations where the sum of DS ions in the two aggregates was 60 or less. From the viewpoint of chemical equilibrium, aggregation to the stable micelle is desired. Further, the free energy profile along possible aggregation pathways was investigated, starting from small aggregates and ending with the complete thermodynamically stable micelles in solution. The free energy profiles, G(l, k), of the aggregates at l-th aggregation path and k-th state were evaluated by the formation free energy ∑_in_i( l,k)G_i^+ and the free energy of mixing ∑_in_i( l,k)k_BTln( n_i( l,k)/n( l,k)), where ni(l, k) is the number of i-mer in the system at the l-th i aggregation path and k-th state, with n(l,k)= ∑_n_i( l,k). All the aggregation pathways were obtained from the initial i state of 12 pentamers to the stable micelle with i = 60. All the calculated G(l, k) values monotonically decreased with increasing k. This indicates that there are no free energy barriers along the pathways. Hence, the slowdown is not due to the thermodynamic stability of the aggre

关键词： Free energy change Aggregation pathway SDS Micelle Molecular dynamics calculation

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Appendix is a priming site in the development of ulcerative colitis

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World Journal of Gastroenterology 2005年第31期11卷 4869-4874页

作者： Mitsunobu Matsushita Hiroshi Takakuwa Yuji Matsubayashi Akiyoshi Nishio susumu Ikehara Kazuichi okazaki Third Department of Internal Medicine Department of Gastroenterology Department of Gastroenterology and Endoscopic Medicine First Department of Pathology

AIM： The role of the appendix has been highlighted in the pathogenesis of ulcerative colitis （UC）. The aims of this study were to elucidate the immuno-imbalances in the appendix of UC patients, and to clarify the role of the appendix in the development of UC. METHODS： Colonoscopic biopsy specimens of the appendix, transverse colon, and rectum were obtained from 86 patients with UC： active pancolitis （A-Pan; n = 15）, active letf-sided colitis （A-Lt; n = 25）, A-Lt with appendiceal involvement （A-Lt/Ap; n = 10）, inactive pancolitis （I-Pan; n = 14）, and inactive left-sided colitis （I-Lt; n = 22）, and from controls. In the isolated mucosal T cells, the CD4/CD8 ratio and proportion of activated CD4＋ T ceils were investigated, and compared with controls. RESULTS： in the appendix, the CD4/CD8 ratio significantly increased in A-Lt and A-Lt/Ap. The ratio in the appendix also tended to increase in A-Pan. In the rectum, the ratio significantly increased in all UC groups. In the appendix, the proportion of CD4＋CD69＋（early activation antigen） T cells significantly increased in all UC groups. In the rectum, the proportion of CD4＋CD69＋ T cells significantly increased only in A-Pan. The proportion of CD4＋HLADR＋（mature activation antigen） T cells significantly increased only in the rectum of A-Pan, but not in the otherareas of any groups. CONCLUSION： The increased CD4/CD8 ratio and predominant infiltration of CD4＋CD69＋ T cells in the appendix suggest that the appendix is a priming site in the development of UC.

关键词： Appendix Appendectomy Ulcerative colitis Activated T cell CD4+ T cell

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Intestinal Behcet's disease with esophageal ulcers and colonic longitudinal ulcers

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World Journal of Gastroenterology 2006年第16期12卷 2622-2624页

作者： Soichiro Fujiwara Ichiro Shimizu Momoko Ishikawa Kohzo Uehara Hirofumi Yamamoto Michiyo okazaki Takahiro Horie Arata luchi susumu Ito Department of Internal Medicine Miyoshi Prefectural HospitalTokushimaJapan Department of Digestive and Cardiovascular Medicine Tokushima University Graduate School of MedicineTokushimaJapan

Intestinal Behcet＇s disease in a 38-year-old woman was diagnosed because of the history of recurrent oral aphthous ulcers, erythema nodosum-like eruptions, genital ulcer, and endoscopic findings of esophageal and Ueocolonic punched-out ulcers with colonic longitudinal ulcers. Esophageal lesions and colonic longitudinal ulcers are rarely seen in intestinal Behcet＇s disease. The ulcers of esophagus and ileocolon healed with 3 wk of treatment with prednisolone and mesalazine without any adverse effect. Mesalazine may decrease the total dose of prednisolone required to treat the disease.

关键词： Colonic longitudinal ulcer Esophageal ulcer Intestinal Behcet's disease Mmesalazine

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Immunoglobulin G4-related gastrointestinal diseases, are they immunoglobulin G4-related diseases?

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World Journal of Gastroenterology 2013年第35期19卷 5769-5774页

作者： Satomi Koizumi Terumi Kamisawa Sawako Kuruma Taku Tabata Kazuro Chiba susumu Iwasaki Yuka Endo Go Kuwata Koichi Koizumi Tooru Shimosegawa Kazuichi okazaki Tsutomu Chiba Department of Internal Medicine Tokyo Metropolitan Komagome Hospital Division of Gastroenterology Tohoku University Department of Gastroenterology and Hepatology Kansai Medical University Department of Gastroenterology Kyoto University

In immunoglobulin G4(IgG4)-related disease(RD),organ enlargement or nodular lesions consisting of abundant infiltration of lymphocytes and IgG4-positive plasma cells and fibrosis are seen in various *** infiltration of many IgG4-positive plasma cells is detected in the gastric and colonic mucosa and major duodenal papilla of patients with autoimmune pancreatitis,it cannot be diagnosed as a gastrointestinal lesion involved in IgG4-RD,because none of the following is observed in these lesions:a mass-like formation;dense fibrosis;or obliterative *** on our review of the literature,there appear to be two types of IgG4-related gastrointestinal *** is a gastrointestinal lesion showing marked thickening of the wall of the esophagus and stomach,consisting of dense fibrosis with abundant infiltration of IgG4-positive plasma cells,which usually show submucosal *** other is an IgG4-related pseudotumor occurring in gastrointestinal regions such as the stomach,colon,and major duodenal papilla,showing polypoid or mass-like *** solitary IgG4-related gastrointestinal lesions that are not associated with other IgG4-RD appear to be difficult to *** is of utmost importance to rule out ***,these lesions may respond to steroid *** avoid unnecessary resection,IgG4-related gastrointestinal diseases should be considered in the differential diagnosis.

关键词： Immunoglobulin G4 Autoimmune pancreatitis Gastritis Colonic polyp Ulcerative colitis

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Purification and partial amino acid sequences of a new presynaplic toxin and a cytotoxin from venom of pit veper Agkistrodon blomhoffii brevicaudus

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Science China Chemistry 1995年第2期38卷 169-178页

作者：吉永华陆丽芳徐科 Hiroyuki Hattori susumu Terakawa Shanghai Institute of Physiology. Chinese Academy of Sciences Shanghai 200031 China National Institute for Physiological Science Okazaki 444 Japan

The technique of the reverse-phase performance liquid chromatography (RP-HPLC) was employed to separate and purify the toxic proteins from the venom of Agkistrodon blomhoffii brevicaudus collected in China 3 toxic proteins marked as AgTx-1, AgTx-2 and AgTx-3 consisting of about 122 amino acid residues were screened The toxicities (LD50,) of the AgTx-1, AgTx-2 and AgTx-3 were 0.075, 0.51 and 6.6 mg per kg weight of mice respectively. Toxicological experiment in the chick biventer cervicis nerve-muscle preparation showed that the acetylcholine (Ach) sensitivity of the preparation was unchanged after the total failure of the indirect contraction caused by AgTx-1 and AgTx-2. suggesting that they were presynaptic blockers, namely β-type of snake toxins. However, the amplitude of indirect contraction of the preparation was gradually reduced due to its incomplete relaxation caused by AgTx-3, indicating that it should belong to the category of cytotoxins. The partial amino acid sequences of 3 toxins have been established. It was found in ref. [1] that the sequences of the first 32 N-terminal ammo acid residues of AgTx-1 and AgTx-2, as well as β -agkistrodotoxin (β-AgTx) reported previously were identical (the residue at the position 30 of β-AgTx should be Trp). In view of the similarity in toxicities, and the amounts in the venom and other properties, it was concluded that AgTx-1 should be β-AgTx and consequently was renamed β1-AgTx. AgTx-2 should be the isoform of β1-AgTx, and correspondingly named β2-AgTx.

关键词： venom of the pit veper presynaptic toxin cytotoxin.

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Toosendanin-induced Ca^(2+) Conductance Increase in Neuroblastoma×Giioma Hybrid Cells

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Chinese Science Bulletin 1993年第17期38卷 1489-1493页

作者：施玉樑 Furuya Kishio 王文萍 Terakawa susumu 徐科 Yamagishi Shunichi Shanghai Institute of Physiology Academia Sinica National Institute for Physiological Sciences

Toosendanin (TSN), a triterpenoid derivative extracted from the bark of Melia toosendan Seib et Zucc and used in Chinese traditional medicine as an anthelmintic against ascaris, is a presynaptic neuromuscular blocker. Without affecting the nerve conduction, the muscle resting potential as well as acetylcholine (ACh) sensitivity of the muscle membrane at the end-plate region, TSN blocks the neuromuscular transmission selectively by inhibiting ACh release from the motor nerve terminals. It was interesting to notice

关键词： toosendanin neuroblastoma Ca2+ conductance membrane potential whole-cell recording.

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