Session Details
Molecular modeling, QSAR/Quantum chemical calculation, molecular mechanics, molecular dynamics/Database, data mining/Bioinformatics/Pharmaceutical physical chemistry
Sat. Mar 30, 2024 1:30 PM - 5:00 PM JST
Sat. Mar 30, 2024 4:30 AM - 8:00 AM UTC
Sat. Mar 30, 2024 4:30 AM - 8:00 AM UTC
[Poster 4] Exhibition Hall AB (1F)
[30P-pm121S]In silico analysis of the binding mode of Verteporfin, an inhibitor targeting the YAP-TEAD protein-protein interaction
○Yurika Ikegami1, Genki Kudo2, Takumi Hirao1, Ryunosuke Yoshino1,3, Takatsugu Hirokawa1,3 (1. Grad. Sch. Med.,Univ. Tsukuba, 2. Grad. Sch. Sci. Tech., Univ. Tsukuba , 3. TMRC, Univ. Tsukuba)
[30P-pm122S]Binding strucutre analysis of flavonoid-tyrosinase complex by molelcular dynamics
○Mayu Tanada1, Hiroaki Saito1 (1. Faculty of Pharmaceutical Sciences, Hokuriku Univ.)
[30P-pm123]Molecular dynamics study of the complex between LAMP-2 with μ3A subunit
○Rinka Kurishita1, Shoji Maehara1, Hiroshi Sakane1, Kenji Akasaki1, Toshiyuki Hata1 (1. Fac. Pharm. Pharm. Sci., Fukuyama Univ.)
[30P-pm124]Metadynamics study of the synthesis of pyrazole with enaminodiketones and methylhydrazines
○Shiori Eizumi1, Shoji Maehara1, Takashi Nishiyama1, Tominari Choshi1, Toshiyuki Hata1 (1. Fac. Pharm. Pharm. Sci., Fukuyama Univ.)
[30P-pm125S]Structural features of the complex between SARS-CoV-2 main protease and Nilmatrelvir by molecular dynamics simulations
○Tadashi Kiyoi1, Tomoki Nakayoshi1,2, Koichi Kato1,3, Eiji Kurimoto1, Akifumi Oda1,4 (1. Meijo Univ., 2. Hiroshima City Univ., 3. Shonan Univ. Med. Sci., 4. Osaka Univ.)
[30P-pm126]Structure of transmembrane peptide dimer induces lipid flipping: a molecular dynamics stduy
○Hiroaki Saito1, Hiroyuki Nakao2, Minoru Nakano1 (1. Faculty of Pharmaceutical Sciences, Hokuriku University, 2. Faculty of Pharmaceutical Sciences, Toyama University)
[30P-pm127S]Quantum chemical study of regioselective asymmetric allylation of indazole
○Miu Okisugi1, Yugo Ishii2, Daiki Saito2, Eri Ishikawa3, Takahiro Sawano2,4, Ryo Takeuchi2, Takeshi Yoshikawa1, Ken Sakata1 (1. Toho Univ., 2. Aoyamagakuin Univ., 3. Chubu Univ., 4. Shimane Univ.)
[30P-pm128]Racemization of succinimide intermediates formed in proteins: a computational study of possible catalysis by hydrogen phosphate ion
○Ohgi Takahashi1 (1. Facul. Pharm. Sci., Shonan Univ. Med. Sci.)
[30P-pm129S]Binding structure analysis of HCov-229E 3CL proteases and isoflavone compund complex by molecular simulation
○Kaede Tokumaru1, Ikumi Oda1, Shogo Kameda1, Tohru Daikoku1, Hiroaki Saito1 (1. Faculty of Pharmaceutical Sciences,Hokuriku University)
[30P-pm130S]Study of novel inhibitors of m-Glu5 using fragment molecular orbital method
○Daiki Odajima1, Shuhei Miyakawa1, Yuma Handa1, Takayuki Furuishi1, Etsuo Yonemochi1, Tomohiro Sato2, Hitomi Yuki2, Teruki Honma2, Daisuke Takaya3, Midori Takimoto-Kamimura3,4, Kaori Fukuzawa1,3 (1. School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2. RIKEN, 3. School of Pharmaceutical Sciences, Osaka University, 4. CBI research institute)
[30P-pm131]Three-dimensional analyses of CH/π interaction formable areas around aromatic nitrogen-containing heterocyclic compounds by MIF calculations
○Daichi Hayakawa1, Yurie Watanabe1, Hiroaki Gouda1 (1. Grad. Sch. Pharm. Sci., Showa Univ.)
[30P-pm132]Molecular dynamics simulation for conformational analysis of CYP3A4 variants and estimation of their effects on enzyme activity
○Noa Yazaki1, Asaki Nakayoshi1,2, Kouichi Kato1,3, Emi Mizutani1, Eiji Hishinuma4, Mahiro Hiratuka4,5, Eiji Kurimoto1, Akihumi Oda1,6 (1. Sch.Pharm.Sci,Meijo Univ., 2. Grad. Sch. Information, Hiroshima City Univ., 3. Grad. Sch. Pharm. Sci., Shounan Mesical Univ, 4. INGEM, 5. Grad. Sch. Pharm. Sci., Tohoku Univ., 6. IPR,Osaka Univ)
[30P-pm133]Interaction analysis of PAC1R-Maxadilan complex using computational methods.
○yurie watanabe1, Daichi Hayakawa1, Hiroaki Gouda1 (1. Sch. Pharm., Showa Univ.)
[30P-pm134]Interaction Analysis Between Xanthine Oxidoreductase and Inhibitors Using the Fragment Molecular Orbital Calculation
○Yu-Shi Tian1, Martin -1,2, Mochammad Arfin Fardiansyah Nasution2, Daisuke Takaya1, Kenji Mizuguchi1,2, Kaori Fukuzawa1 (1. Grad. Sch. Pharm. Sci., Osaka Univ., 2. Institute for Protein Research, Osaka Univ.)
[30P-pm135S]Effects of Asp-residue stereoinversion on the three-dimensional structure of amyloid beta tetramers
○Ayumi Shingaki1, Tomoki Nakayoshi1,2, Koichi Kato1,3, Eiji Kurimoto1, Akifumi Oda1,4 (1. Meijo Univ., 2. Grad. Sch. Information. Sci., Hiroshima City Univ., 3. Grad. Sch. Pharm. Sci., Shonan University of Medical Sciences., 4. Institute for Protein Research, Osaka University.)
[30P-pm136]A research on the prediction of the drug metabolism catalyzed by
CYP3A4 (5)
○Masayuki Hata1, Yuuki Kaketani1, Risa Nomoto1, Takafumi Futagawa1, Yuuki Takeuchi1, Hina Ikeda1, Taisei Takechi1 (1. College of Pharm. Sci., Matsuyama Univ.)
[30P-pm137]Molecular Dynamics Simulation Analysis of the Reaction Mechanism of Orotidin 5’-Monophosphate Decarboxylase
○HIROYOSHI ESAKI1, KOTA HAMASAKI1, KAZUAKI FUKUSHIMA1 (1. Hyogo Med. Univ.)
[30P-pm138S]Analysis of PI5P4Kβ: Elucidation of GTP specificity by computational approach
○Shuhei Miyakawa1, Koji Okuwaki1,2,5, Takayuki Furuishi1, Etsuo Yonemochi1, Miki Senda3, Toshiya Senda3, Koh Takeuchi4, Kaori Fukuzawa1,5 (1. Sch. Pharm., Hoshi Univ., 2. JSOL, 3. KEK, 4. Grad. Sch. Pharm. Sci., Tokyo Univ., 5. Grad. Sch. Pharm. Sci., Osaka Univ.)
[30P-pm139S]Molecular design based on interaction analysis between IL-10 receptor complexes using FMO calculations
○Kenta Kamimura1, Yuma Handa1,4, Toma Miyagishi4, Takayuki Furuishi1, Etuo Yonemoti1, Mayumi Endo2, Midori Kamimura3, Yushi Tian4, Daisuke Takaya4, Kaori Fukuzawa1,4 (1. School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2. PRISM Biolab, 3. CBI research organization, 4. Osaka Graduate School Pharmacy)
[30P-pm140]Computational analysis of solution structures of oxidized and reduced plant-type ferredoxins using molecular dynamics simulations
○Tomoki Nakayoshi1,2, Yusuke Ohnishi3, Hideaki Tanaka3, Genji Kurisu3, Yu Takano1 (1. Grad. Sch. Inf. Sci., Hiroshima City Univ., 2. Fac. Pharm., Meijo Univ., 3. Inst. Protein Res., Osaka Univ.)
[30P-pm141S]In silico screening of effective inhibitor against dimerization of MytiLec-1 using docking and MD calculations (II)
○Yuya Nishida1, Yohei Yamashita1, Takehiro Yamada1, Yuki Fujii1, Tatsusada Yoshida1 (1. Fucl. Pharm. Sci., Nagasaki Int. Univ.)
[30P-pm142S]Basic investigation of carbohydrate-binding recognition by molecular modifications of MytiLec-1 based on molecular calculations
○Mei Eguchi1, Kazuhiro Hirayama1, Tatsuya Kawasaki1, Yuki Fujii1, Tatsusada Yoshida1 (1. Fucl. Pharm. Sci., Nagasaki Int. Univ.)
[30P-pm143S]Evaluating the effectiveness of FMO data and transfer learning in constructing machine learning force fields for biomolecular systems.
○Hiromu Matsumoto1, Ryosuke Kita1, Chiduru Watanabe2, Masateru Ohta2, Naoki Tanimura3, Koji Okuwaki4, Mitsunori Ikeguchi2,5, Kaori Fukuzawa6, Teruki Honma2, Tsuyohiko Fujigaya1, Koichiro Kato1 (1. Grad. Sch. Eng., Kyushu Univ., 2. RIKEN, 3. Mizuho Research & Technologies, Ltd., 4. JSOL Corporation, 5. Yokohama City Univ., 6. Grad. Sch. Pharm. Sci., Osaka Univ.)
[30P-pm144S]Molecular dynamics and quantum chemical calculations for the RNA sequence specificity of eIF4A inhibitors
○Yuma Handa1,2, Hironori Saito3,4, Koji Okuwaki1, Takayuki Furuishi1, Etsuo Yonemochi1, Koichiro Kato5, Chiduru Watanabe6, Teruki Honma6, Takuhiro Ito6, Shintaro Iwasaki3,4, Kaori Fukuzawa1,2 (1. Hoshi Univ., 2. Osaka Univ., 3. RIKEN CPR, 4. The University of Tokyo, 5. Kyushu Univ., 6. RIKEN BDR)
[30P-pm145]Construction of ‘Gene Information Search system phase 2 (GIS2)’, the tool for selection and validation of candidate drug target genes
○Daisuke D. Ikeda1, Shinji Kitauchi1, Yuki Kuniyoshi1, Hiroyuki Iha1, Yuji Kozakura1, Hiroshi Sawada1, Naoya Uematsu1 (1. Otsuka Pharmaceutical Co., Ltd.)
[30P-pm146]Characterization of commercial lotion products by multivariate analysis
○Yukihiro Kuroda1 (1. Sch.Pharm.Sci., Mukogawa Women's Univ.)
[30P-pm147]A Method of Enhancing Prediction Accuracy for Imbalanced Data and Applying It to the JADER Database
○Ryuhei Ito1, Satoshi Fukushima2, Kenichi Okubo3, Koji Ogata2, Kei Inoue3 (1. Grad. Sch. of Engineering, Sanyo-Onoda City Univ., 2. Faculty of Pharmaceutical Sciences, Sanyo-Onoda City Univ., 3. Faculty of Engineering, Sanyo-Onoda City Univ.)
[30P-pm148S]Building a Comprehensive Dataset for the Rational Design of Molecular Glue Degraders
○Tsubasa Nagae1,2, Kohei Soda1,3, Kazuyoshi Ikeda4,5, Masashi Tsubaki1, Kentaro Tomii1,2,3 (1. AIRC, AIST, 2. Grad. Sch. Med. Life Sci., Yokohama City Univ., 3. Grad. Sch. Frontier Sci., Univ. of Tokyo, 4. R-CCS, RIKEN, 5. Fac. of Pharm., Keio Univ.)
[30P-pm149]Database and data mining of peptide towards quantum evolution of protein
○Masanori Yamanaka1 (1. Nihon University)
[30P-pm150]Assessment of filtering undrug-like compounds from generated chemical structures
○Hitomi Yuki1, Yugo Shimizu2, Kazuyoshi Ikeda2, Teruki Honma1 (1. RIKEN BDR, 2. RIKEN R-CCS)
[30P-pm151S]Prediction of drug target molecules and drug combination effects by machine learning
○Yoshino Kamenofuchi1, Satoko Namba1, Takumi Sekiya1, Noriko Otani1,2, Michio Iwata1, Yoshihiro Yamanishi1,2 (1. Grad. Comp. Sci. Syst. Eng., KyuTech., 2. Grad. Info., Nagoya. Univ.)
[30P-pm152]Amino acid residue tendency at PPI interfaces
○Noriyuki Yamaotsu1, Nobutada Tanaka1 (1. Sch. Pharm., Kitasato Univ.)
[30P-pm153S]Exploration of cross-disease features in Parkinson's disease and Huntington's disease
○Takashi Fujiwara1,2, Yoshiaki Kariya1,2, Tappei Takada1,2 (1. Dept. Pharm., Univ of Tokyo Hosp., 2. Grad. Sch. Pharm. Sci., Univ of Tokyo.)
[30P-pm154]Evaluation of AlphaFold-Multimer focusing on the structure of protein-protein dimer interface
Yuta Miyakawa1, ○Yasuomi Kiyota1, Mayuko Takeda-Shitaka1 (1. School of Pharmacy, Kitasato University)
[30P-pm155S]Impact of hydrogen bonding on P-glycoprotein efflux transport as revealed by evaluation of a de-novo prediction model
○Yulong Gou1, Suyong Re2, Kenji Mizuguchi1, Chioko Nagao1 (1. IPR, Osaka Univ., 2. RIKEN)
[30P-pm156S]Establishment of a method to find human proteases that cleave the spike protein of SARS-CoV-2.
○Kakeru Ito1, Yoshio Nakano1, Satoru Miyazaki1 (1. Grad. Sch. Pharm. Sci., Tokyo University of Science.)
[30P-pm157]Evaluation of flowability of active pharmaceutical ingredients using shear cell method
○Tamaki Miyazaki1, Masahiro Uchida2, Yoji Sato1, Ken-ichi Izutsu3, Etsuo Yonemochi2 (1. NIHS, 2. Hoshi Univ., 3. Int. Univ. Health Welfare)
[30P-pm158S]Optimization of Ionic Liquid Formulation with Azone-Mimic Structure to Enhance Drug Skin Permeation
○Aki Yamamoto1, Hikaru Tanaka1, Takeshi Oshizaka1, Issei Takeuchi1, Kenji Mori1, Kenji Sugibayashi2,1 (1. Faculty of Pharm.Sci.,Josai International Univ., 2. Faculty of Pharm.Sci.,Josai Univ.)
[30P-pm159S]Characterization of ciprofloxacin-encapsulated liposomes using a probe type Raman spectrometer
○Takumi Sato1, Tatsuo Koide2, Toshiro Fukami1 (1. Grad. Sch. Pharm. Sci., Meiji Pharmaceutical Univ., 2. National Institute of Health Sciences)
[30P-pm160S]Evaluation of adhesive patches containing Isosorbide Nitrate by using transmission Raman spectroscopy
○Ayano Takii1, Takumi Sato1, Tatsuo Koide2, Toshiro Fukami1 (1. Meiji Pharmaceutical Univ., 2. National Institute of Health Sciences)
[30P-pm161S]Quantitative evaluation of active pharmaceutical ingredients in wet tablets using transmission low wavenumber Raman spectroscopy.
○Tatuya Akiyama1, Shingo Mituya2, Reo Kasahara1, Motoki Inoue1, Toshiro Fukami1 (1. Meiji Pharmaceutical Univ., 2. alfresa pharma)
[30P-pm162S]Preparation. stability assessment of Astaxanthin microparticles
○Miyu Ai1, Hiroaki Todo1, Takashi Tanikawa1, Yutaka Inoue1 (1. Faculty of Pharmacy and Pharmaceutical Sciences, Josai University)
[30P-pm163]Changes from "Automated Drug Discovery" to "Autonomous Drug Discovery" in changing times - Deployment of large-scale generation AI such as ChatGPT -
○Kohtaro Yuta1 (1. In Silico Data, Ltd.)
[30P-pm164]Porphyrins as DNA Topoisomerase I Inhibitors(3)
○Hiroki Munakata1, Ayane Matsuda1, Chika Hashidume1, Sakura Nakano1 (1. Faculty of Pharmaceutical Sciences, Hokuriku University)