[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 Yoshino^1,3, Takatsugu Hirokawa^1,3 (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 Nakayoshi^1,2, Koichi Kato^1,3, Eiji Kurimoto¹, Akifumi Oda^1,4 (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 Sawano^2,4, 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-Kamimura^3,4, Kaori Fukuzawa^1,3 (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 Nakayoshi^1,2, Kouichi Kato^1,3, Emi Mizutani¹, Eiji Hishinuma⁴, Mahiro Hiratuka^4,5, Eiji Kurimoto¹, Akihumi Oda^1,6 (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 Mizuguchi^1,2, 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 Nakayoshi^1,2, Koichi Kato^1,3, Eiji Kurimoto¹, Akifumi Oda^1,4 (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 Okuwaki^1,2,5, Takayuki Furuishi¹, Etsuo Yonemochi¹, Miki Senda³, Toshiya Senda³, Koh Takeuchi⁴, Kaori Fukuzawa^1,5 (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 Handa^1,4, Toma Miyagishi⁴, Takayuki Furuishi¹, Etuo Yonemoti¹, Mayumi Endo², Midori Kamimura³, Yushi Tian⁴, Daisuke Takaya⁴, Kaori Fukuzawa^1,4 (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 Nakayoshi^1,2, 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 Ikeguchi^2,5, 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 Handa^1,2, Hironori Saito^3,4, Koji Okuwaki¹, Takayuki Furuishi¹, Etsuo Yonemochi¹, Koichiro Kato⁵, Chiduru Watanabe⁶, Teruki Honma⁶, Takuhiro Ito⁶, Shintaro Iwasaki^3,4, Kaori Fukuzawa^1,2 (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 Nagae^1,2, Kohei Soda^1,3, Kazuyoshi Ikeda^4,5, Masashi Tsubaki¹, Kentaro Tomii^1,2,3 (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 Otani^1,2, Michio Iwata¹, Yoshihiro Yamanishi^1,2 (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 Fujiwara^1,2, Yoshiaki Kariya^1,2, Tappei Takada^1,2 (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 Sugibayashi^2,1 (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)

Session information

[30P-pm] Molecular modeling, QSAR/Quantum chemical calculation, molecular mechanics, molecular dynamics/Database, data mining/Bioinformatics/Pharmaceutical physical chemistry

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