Session Details
[27P-pm]Informatics, Computational chemistry
Thu. Mar 27, 2025 1:30 PM - 5:00 PM JST
Thu. Mar 27, 2025 4:30 AM - 8:00 AM UTC
Thu. Mar 27, 2025 4:30 AM - 8:00 AM UTC
Poster (MARINE MESSE FUKUOKA Hall B: Exhibition Room [1F])
[27P-pm177]Discovery of novel DPP11 inhibitors by fragment-based approach
○Shin-ichiro Ozawa1, Yuya Ota1, Nobutada Tanaka1 (1. Sch. Pharm., Kitasato Univ.)
[27P-pm178]Membrane structure and concentration dependence of heronamides: molecular dynamics study
○Hiroaki Saito1, Taku Mizukami2, Naoki Kanoh3 (1. Faculty of Pharmaceutical Sciences, Hokuriku University, 2. Japan Advanced Institute of Science and Technology (JAIST), 3. School of Pharmacy and Pharmaceutical Sciences, Hoshi University)
[27P-pm179]Exploration of new inhibitors of Plasmodium falciparum DXR utilizing the fragment-based virtual screening
○Izumi Nakagome1, Haruma Suzuki1, Miho Ishii1, Noriyuki Yamaotsu1, Nobutada Tanaka1 (1. Sch. Pharm., Kitasato Univ.)
[27P-pm180]Steered molecular dynamics study of the mechanisms of 2BFI binding to the human monoamine oxidase B
○Nanami Shimizu1, Shoji Maehara1, Toshiyuki Hata1 (1. Fac. Pharm. Pharm. Sci., Fukuyama Univ.)
[27P-pm181]Prediction of solubility of related substances for pharmaceutical products in mixed solvents
○Masao Fujisawa1, Tomonori Ohata2, Hiroyuki Tsutsumi2, Hirohito Ikeda2 (1. Dept. Biotech. Sci., Kindai Univ., 2. Fac. Pharm. Sci., Fukuoka Univ.)
[27P-pm182]Exploring the therapeutic potential of Cuscuta chinensis seeds: A network pharmacology approach
○Siripat Chaichit1, Supat Jiranusornkul1, Kanokwan Kiattisin1 (1. Department of Pharmaceutical Sciences, Faculty of Pharmacy, Chiang Mai University, Chiang Mai, 50200 THAILAND)
[27P-pm183S]Development of a novel computational model for anti-prion drug design based on molecular dynamics simulations
○Sakura Hyakuta1, Yoshinori Ishikawa1, Daisuke Arimura1, Daisuke Ishibashi2, Satosi Mizuta3, Yuji Kamatari4, Takeshi Ishikawa1 (1. Kagoshima University, 2. Fukuoka University, 3. Nagasaki University, 4. Gifu University)
[27P-pm184S]Development of a protein-protein docking method based on first-principles calculations and its application to epitope prediction for VHH antibodies
○Seita Kawakami1, Sumire Kousaka1, Haruaki Ota1, Takeshi Ishikawa1 (1. Kagoshima University)
[27P-pm185S]Proposal of new docking pose descriptor LCP2 and comparison of prediction performances
○Haruna Kusumoto1, Shoki Hoshikawa1, Yukiko Karuo1, Atsushi Tarui1, Kazuyuki Satou1, Masaaki Omote1, Kentaro Kawai1 (1. Pharm. Sci., Setsunan Univ.)
[27P-pm186]Validation of An Automated Peptide Design Program Using in Silico Amino Acid Mapping Method
○Noriyuki Yamaotsu1, Sakura Ota1, Honoka Sudo1, Sho Murata1, Nobutada Tanaka1 (1. Sch. Pharm., Kitasato Univ.)
[27P-pm187]A computational study of stereoinversion of succinimide residues catalyzed by hydrogen phosphate ion: Unsymmetrical SE1 mechanism (pseudo-SE2 mechanism)
○Ohgi Takahashi1 (1. Facul. Pharm. Sci., Shonan Univ. Med. Sci.)
[27P-pm188S]Molecular dynamics simulation of the effect of deamidation at Asn67 on the three-dimensional structure of RNase A
○Akari Koga1, Ayato Mizuno1, Tomoki Nakayoshi1, Koichi Kato1,2, Eiji Kurimoto1, Akifumi Oda1 (1. Meijo Univ., 2. Shonan Univ. Med. Sci.)
[27P-pm189S]Evaluation of Kinase Binding Specificity of Staurosporine Using the Fragment Molecular Orbital Method
○Ruri Mihata1, Riko Higashino2, Mayu Kitano3, Shuhei Miyakawa1, Yu-Shi Tian1, Daisuke Takaya1, Takayoshi Kinoshita3, Shigenori Tanaka2, Kaori Fukuzawa1 (1. Grad. Sch. Pharm. Sci., Osaka Univ., 2. Grad. Sch. Sys. Info., Kobe Univ., 3. Grad. Sch. Sci., Osaka Metropolitan Univ.)
[27P-pm190S]Why couldn't ornithine become one of the proteinogenic amino acids?
○Ayato Mizuno1, Tomoki Nakayoshi1, Koichi Kato1,2, Eiji Kurimoto1, Akifumi Oda1,3 (1. Fac. Pharm., Meijo Univ., 2. Fac. Pharm. Sci., Shonan Univ. Med. Sci., 3. Inst. Protein Res., Osaka Univ.)
[27P-pm191S]Simulation of multi-stranded [GADV] proteins
○Ryuji Shigehara1, Ayato Mizuno1, Tomoki Nakayoshi1, Koichi Kato1,2, Eiji Kurimoto1, Akifumi Oda1,3 (1. Meijo Univ., 2. Shonan Univ. Med. Sci., 3. Osaka Univ.)
[27P-pm192S]Structual analysis of wild-type and mutant dihydropyrimidinases dimer using molecular dynamics simulation
○Daiki Takahashi1, Ayato Mizuno1, Tomoki Nakayoshi1, Koichi Kato1,2, Eiji Hishinuma3, Masahiro Hiratsuka3,4, Eiji Kurimoto1, Akifumi Oda1 (1. Meijo Univ, 2. Shonan Univ, 3. INGEM. Tohoku Univ, 4. Tohoku Univ)
[27P-pm193S]Effect of protein structural information on prediction of peptides binding to a protein
○Yoshihiro Matsutomi1, Satoshi Fukushima1, Koji Ogata1 (1. Grad. Sch. Pharm. Sci., Sanyo-Onoda City Univ.)
[27P-pm194S]Structure-Based Drug Design combining de novo Molecule Generator with Machine Learning(ML): Application to Acetylcholinesterase (AChE) Inhibitors
○Kiwamu Tanaka1, Satoshi Fukushima1, Koji Ogata1 (1. FAC. Pharm. Sci., Sanyo-Onoda City Univ.)
[27P-pm195S]Docking Simulation of an Anti-Breast Cancer Diterpene Derivative with Syntenin-1
○Ayuna Ejiri1, Yohei Saito2, Masuo Goto3, Kyoko Nakagawa Goto1,2,3,4, Shuichi Fukuyoshi1,2 (1. Sch. Med. Pharm. Sci., Kanazawa Univ., 2. Grad. Sch. Pharm. Sci., Kanazawa Univ., 3. Sch. Pharm. Sci., North Carolina Univ., 4. Nano Life Sci. Inst., Kanazawa Univ.)
[27P-pm196S]Structural analysis of amyloid in non enzymatic modification has occurred with molecular dynamics simulation
○Kiuki Minegishi1, Ayato Mizuno1, Tomoki Nakayoshi1, Koichi Kato 1,2, Eiji Kurimoto1, Akifumi Oda1,3 (1. Meijounivercity, 2. Shonan Univ. Med. Sci., 3. Osaka Univ.)
[27P-pm197S]Structural estimation of the complex of kynurenine aminotransferase 2 and its inhibitor by docking and MD simulation
○Nene Oshiro1, Ayato Mizuno1, Tomoki Nakayoshi1, Koichi Kato1,2, Hidetsugu Fujigaki3, Eiji Kurimoto1, Akifumi Oda1 (1. Meijo Univ., 2. Shonan Univ. Med. Sci., 3. Fujita Health Univ.)
[27P-pm198S]Analysis of the GTP Selectivity for PI5P4Kβ by combination of structural biology and computational chemistry
○Shuhei Miyakawa1, Koji Okuwaki1,2, Toshiya Senda3, Miki Senda3, Koh Takeuchi4, Yoshiharu Mori5, Shigenori Tanaka6, Yu-Shi Tian1, Daisuke Takaya1, Kaori Fukuzawa1 (1. Grad. Sch. Pharm. Sci., Osaka Univ., 2. JSOL, 3. IMSS, KEK, 4. Grad. Sch. Pharm. Sci., Tokyo Univ., 5. Grad. Sch. Sci. and Tech., Keio Univ., 6. Grad. Sch. Sys. Info., Kobe Univ.)
[27P-pm199S]Complex structure analysis in SARS-CoV 3CL protease and flavonoid compounds using molecular simulation
○Hitomi Akasaka1, Tohru Daikoku1, Hiroaki Saito1 (1. Faculty of Pharmaceutical Sciences,Hokuriku Univ.)
[27P-pm200S]Binding and interaction analysis of Flavanones/Estrogen receptor (ER ) complex: a molecular dynamics study
○Ryoko Matsuda1, Nanako Ishigaki1, Tatsuo Takahasi1, Hiroaki Saito1 (1. Faculty of Pharmaceutical Sciences,Hokuriku Univ.)
[27P-pm201S]Elucidations of binding modes between substrate and CYP2C19 and structural changes of CYP2C19 by substrate recognition using docking and molecular dynamics simulations
○Miku Kazami1, Ayato Mizuno1, Tomoki Nakayoshi1, Koichi Kato1,2, Eiji Hishinuma3, Masahiro Hiratsuka3,4, Eiji Kurimoto1, Akifumi Oda1 (1. Fac. Pharm., Meijo Univ., 2. Fac. Pharm. Sci., Shonan Univ. Med. Sci., 3. INGEM, Tohoku Univ., 4. Grad. Sch. Pharm. Sci., Tohoku Univ.)
[27P-pm202]The time-course analysis of the orotidine decarboxylase-orotidine 5’-monophosphate complex using molecular dynamics simulations
○HIROYOSHI ESAKI1, RYOTA NAKAYAMA1, KAZUAKI FUKUSHIMA1 (1. Hyogo Med. Univ.)
[27P-pm203]Three-dimensional features of π/π, CH/π, and halogen/π interactions revealed by quantum mechanics and database analyses
○Daichi Hayakawa1, Hiroaki Gouda1 (1. Grad. Sch. Pharm., Showa Univ.)
[27P-pm204]Publication and data analysis of quantum chemical calculation dataset for representative protein folds by the fragment molecular orbital method method
○Daisuke Takaya1, Yu-Shi Tian1, Shu Ohno1, Toma Miyagishi1, Sota Tanaka1, Chiduru Watanabe2, Koichiro Kato3, Koji Okuwaki1, Shuhei Miyakawa1, Naoko Konami1, Ruri Mihata1, Kaori Fukuzawa1 (1. Grad. Sch. Pharm., Osaka Univ., 2. RIKEN BDR, 3. Dept. Appl. Chem., Kyushu Univ.)
[27P-pm205]Virtual screening of SARS-CoV-2 main protease inhibitors using hydration site analysis
○Tomoki Yoshida1, Arisa Kajiwara1, Nobutada Tanaka1 (1. Sch. Pharm., Kitasato Univ.)
[27P-pm206]A research on the prediction of the drug metabolism catalyzed by
CYP3A4 (6)
○Masayuki Hata1, Yuu Shirouchi1, Marina Kamijyou1, Daiki Yamaguchi1, Risa Nomoto1, Takafumi Futagawa1, Yuuki Takeuchi1 (1. College of Pharm. Sci., Matsuyama Univ.)
[27P-pm207]Evaluation of iterative screening in high-throughput screening for discovery of novel PFK1 inhibitors
○Tomohiro Sato1, Seiji Matsuoka2, Yugo Shimizu3, Akiko Idei2, Kazuyoshi Ikeda3, Teruki Honma1 (1. RIKEN,BDR, 2. RIKDN, SRC, 3. RIKEN, R-CCS)
[27P-pm208]Enhanced drug discovery for membrane proteins by Absolute/Relative Binding Free Energy Perturabation (ABFEP/RBFEP)
○Junya Yamagishi1, Yunoshin Tamura1 (1. Preferred Networks)
[27P-pm209]Development of siRNA Builder: an artificial nucleic acids modeling tool
○Koichi T. Abe1, Philippe Archambault2 (1. MOLSIS Inc., 2. Chemical Computing Group ULC)
[27P-pm210S]Analysis of intermolecular interaction energies for translation termination complexes using molecular dynamics calculations
○Airi Oshige1, Yohei Yamashita1, Hirotaka Murase2, Jeongsu Lee1, Kohei Yamada1, Tsuyoshi Nishioku1, Shigeki Sasaki1, Tatsusada Yoshida1 (1. Fucl. Pharm. Sci., Nagasaki Int. Univ., 2. Fucl. Pharm. Sci., Sojo Univ.)
[27P-pm211S]Basic investigation of carbohydrate-binding recognition by molecular modification of MytiLec-1 based on molecular calculations (II)
○Yuka Kanaya1, Mei Eguchi1, Tatsuya Kawasaki1, Yuki Fujii1, Tatsusada Yoshida1 (1. Fucl. Pharm. Sci., Nagasaki Int. Univ.)
[27P-pm212]Development of a molecular simulation method for evaluating PROTAC linkers via ternary complex prediction
○Ryunosuke Yoshino1, Genki Kudo2, Takumi Hirao1, Takatsugu Hirokawa1 (1. Faculty Med., Univ. Tsukuba, 2. Grad. Sch. Sci. Tech., Univ. Tsukuba)
[27P-pm213]Computational evaluations of substrate recognition mechanisms of protein L-isoaspartyl/D-aspartyl O-methyltransferase using molecular dynamics simulations
○Tomoki Nakayoshi1,2, Ayato Mizuno1, Eiji Kurimoto1, Koichi Kato1,3, Akifumi Oda1,4 (1. Fac. Pharm., Meijo Univ., 2. Grad. Sch. Inf. Sci., Hiroshima City Univ., 3. Fac. Pharm. Sci., Shonan Univ. Med. Sci., 4. Inst. Protein Sci., Osaka Univ.)
[27P-pm214]Developing a deep neural network model for predicting potential drug–disease associations.
○masaki wakasugi1, mayuko takeda-shitaka1 (1. Sch. Pharm. Sci., kitasato Univ.)
[27P-pm215S]Building a protein-ligand interaction database for mid-molecular drug discovery research: a comprehensive analysis of the Protein Data Bank.
○Tsubasa Nagae1,2, Kazuyoshi Ikeda3,4, Kentaro Tomii1,2 (1. Grad. Sch. Med. Life Sci., Yokohama City Univ., 2. AIRC, AIST, 3. R-CCS, RIKEN, 4. Fac. of Pharm., Keio Univ.)
[27P-pm216S]Preparation, characterization, and NMR analysis of mangosteen and cyclodextrin inclusion complexes.
○Maaya Onishi1, Suzu Kudo1, Kaede Yoshino1, Nao Kodama1, Shiori Yukutake2, Yoshiyuki Ishida2, Daisuke Nakata2, Keiji Terao2, Yutaka Inoue1 (1. Faculty of Pharmacy and Pharmaceutical Sciences, Josai University, 2. CycloChem Bio Co., Ltd.)
[27P-pm217]Diphenylcyclopropenone/β-cyclodextrin derivative complexes as alopecia areata treatments: preparation, solubility and anti-inflammatory effects
○Yutaka Inoue1, Kaede Yoshino1, Suzu Kudo1, Nao Kodama1, Hajime Moteki1, Mitsutoshi Kimura1 (1. Faculty of Pharmacy and Pharmaceutical Sciences, Josai University)
[27P-pm218S]Preparation of magnolol/cyclodextrin inclusion complex to improve solubility and evaluate its biological activity
○Suzu Kudo1, Hikari Yoshida1, Yuka Kiba1, Ririka Yaguchi2, Hiroshi Saito2, Hitoshi Kamauchi1, Masashi Kitamura1, Yutaka Inoue1 (1. Faculty of Pharmacy and Pharmaceutical Sciences, Josai University, 2. Department of Pharmaceutical Sciences, Nihon Pharmaceutical University)
[27P-pm219]Characterization of a novel polymeric prodrug of fenamate NSAIDs synthesized by mechanochemical solid-state polymerization
○Yukinori Yamauchi1, Naoki Doi2, Masayuki Kuzuya3, Yasushi Sasai4, Shin-ichi Kondo2 (1. Department of Pharmaceutical Physical Chemistry, College of Pharmaceutical Sciences, Matsuyama University, 2. Laboratory of Pharmaceutical Physical Chemistry, Gifu Pharmaceutical University, 3. Department of Health & Welfare, Chubu Gakuin University, 4. Department of Pharmacy, Faculty of Pharmacy, Gifu University of Medical Science)
[27P-pm220]Investigation of high-sensitivity detection for fluorine-containing drugs with photo-CIDNP
○Shoya Shiromizu1, Abdelazim Elsayed Elhelaly1, Koki Nishimura2, Nobuhiro Yanai2, Masayuki Matsuo1, Fuminori Hyodo1 (1. Grad. Sch. Med., Gifu Univ., 2. Grad. Sch. Sci., Tokyo Univ.)
[27P-pm221]Performance evaluation of a radio-HPLC detector for PET Radiopharmaceuticals
○HAYASHI KAZUTAKA1 (1. Oita Univ.)
[27P-pm222]Estimation of oxygenation and oxygen consumption rates in mouse colorectum tissue using tissue oxygen level dependent (TOLD) MRI technique
○Megumi Ueno1, Shan Gao2, Hiromi Sano2, Raj Kumar Parajuli3,4, Megumi Iiyama2, Hiromu Ito3, Ikuo Nakanishi3, Ken-ichiro Matsumoto1, Takayuki Obata2, Ichio Aoki2, Akira Sumiyoshi2 (1. NIRS, QST, 2. Inst. Quantum Med. Sci., QST, 3. iQLS, QST, 4. Sydney Univ.)
[27P-pm223S]Separation of 9-anthryldiazomethane derivatized very-long chain fatty acids by supercritical fluid chromatography
○Kosei Nishihara1, Kazuhiro Yamamoto1, Koichi Machida1, Akira Kotani1, Hideki Hakamata1 (1. School of Pharmacy, Tokyo University of Pharmacy and Life Sciences)
[27P-pm224]Analysis of Vaitamin B group by qNMR
○Chisato Tode1, Akari Ootuki1, Hiroto Miura1, Suzuna Okada1, Touko Watanabe1 (1. Kobe Pharmaceutical University)