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   1 January 2024

Theoretical Organic Chemistry Nuclear Receptor Chemistry Structural Bioinformatics Rational Drug Design

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Research Abstract of Motonori Tsuji

 

Molecular Evolution Hypothesis

Motonori Tsuji, Synthesis and Biological Activity of Abscisic Acid Mimics. (Bachelor Thesis of Kyushu Kyoritsu University)

Motonori Tsuji, Synthesis and Plant Growth Regulation Activity of N-Acyl-L-Proline Derivatieves. (Master Thesis of Kyushu University)

 

Molecular Evolution Hypothesis

 

Motonori Tsuji, Eiichi Kuwano, Tetsuya Saito, Morifusa Eto. Root Growth-Promoting Activities of N-Acyl-L-proline Derivatives. Biosci. Biotech. Biochem., 56, 778-782, 1992.

Root Growth Promoting Activity

 

Nuclear Receptor Chemistry

Nuclear Receptor: Structural Biology

Origin of the Receptor Subtype Selectivity via Quantum Mechanics

Motonori Tsuji,* Koichi Shudo, Hiroyuki Kagechika. FEBS Open Bio. 2017, 7, 391-396, DOI: 10.1002/2211-5463.12188.

Origin of the receptor subtype selectivity via quantum mechanics

 

Origin of the Ligand Recognition Mechanism in the Nuclear Receptor Superfamily, Helix H3 Three-Point Initial-Binding Hypothesis

Motonori Tsuji. J. Mol. Graph. Model. 2015, 62, 262-275.

Helix H3 Three-Point Intial Binding Hypothesis

Holo-Form Formation SimulationLigand Entry to Nuclear Receptor

 

Folding Mechanism and Agonism and Atagonism Theory of the Ligand-binding Domain in the Nuclear Receptor Superfamily

Motonori Tsuji. J. Struct. biol. 2014, 185, 355-365.

The folding mechanism and the agonism and atagonism mechanism of the ligand-binding domain in the nuclear receptor superfamily

 

Nuclear Receptor: Molecular Mechanism

Origin of the agonism and antagonism mechanisms in the nuclear receptors via quantum mechanics.

Motonori Tsuji. J. Comput. Aided Mol. Des. 2017, 31, 577-585, DOI: 10.1007/s10822-017-0025-6.

Antagonist AF-2 Fixed Motif Perturbation Mechanism

 

A Proposed Molecular Mechanism for Nuclear Receptors

Motonori Tsuji,* Koichi Shudo, Hiroyuki Kagechika. J. Comput. Aided Mol. Des. 2015, 29, 975-988.

New Hypothesis for ATRA Mechanism

RXR-RAR Heterodimer

 

Nuclear Receptor: Structure-based Drug Design

Motonori Tsuji. Logical Drug Design for Organic Chemists (Japanese)

Design of Retinoid X Receptor Agonist

Motonori Tsuji. Design of Human Retinoid X Receptor Agonists

RXR-Selective Agonists

 

Motonori Tsuji. Design of Human Retinoid X Receptor Antagonists

RXR-Selective Antagonists

 

Application of Carboranes to Medicine

Motonori Tsuji. Carboranes Serves As Novel Hydrophobic Pharmacophore

Toru Iijima, Yasuyuki Endo, Motonori Tsuji, Emiko Kawachi, Hiroyuki Kagechika, Koichi Shudo. Dicarba-closo-dodecaboranes as a Pharmacophore. Retinoidal Antagonists and Potential Agonists. Chem. Pharm. Bull., 47, 398-404, 1999.

Carborane RetinoidsCarboran Retinoids

 

Aminocarboranes

 

Motonori Tsuji, Yukiko Koiso, Hiroyasu Takahashi, Yuichi Hashimoto, Yasuyuki Endo. Modulators of Tumor Necrosis Factor alpha Production Bearing Dicarba-closo-dodecaborane as a Hydrophobic Pharmacophore. Biol. Pharm. Bull., 23, 513-516, 2000.

Carborane Bioactive Compounds

 

Nuclear Receptor: Homology Modeling

Motonori Tsuji. Human Androgen Receptor DNA Binding Domain

 

Motonori Tsuji. Human Mineralocorticoid Receptor Ligand Binding Domain

 

Reaction Coordinate Analysis for Protein-Ligand Complex Formation

Motonori Tsuji. Ligand Recognition Mechanism of Human Cellular Retinoic Acid Receptor

Reaction Coordinate Analysis

 

Theoretical Organic Chemistry

Three-dimensional Benzene - Carborane - Electronic Structure Analysis

Experimental and theoretical studies on generation of novel three-dimensional phenyl cation, i.e., Carboranyl carbocation.

Motonori Tsuji., J. Org. Chem.2003, 68, 9589 - 9597.

Phenyl Cationp-Carboranyl Carbocation

LUMO21                                              LUMO37

Phenyl Cation                                        p-Carboranyl Carbocation

 

C-Hydroxy-ortho-CarboraneC-Hydroxy-meta-CarboraneC-Hydroxy-para-Carborane

C-Hydroxy-ortho-Carborane          C-Hydroxy-meta-Carborane           C-Hydroxy-para-Carborane 

 

Electronic Structure of Cyclopropane

Experimental and theoretical studies on discovery of the most stable conformation of a cyclopropane ring.

Motonori Tsuji, J. Org. Chem.2004, 69, 4063 - 4074.

Most Stable Conformation of A Cyclopropane Ring

 

Unified Theory for Classical Steric Effects and Orbital Interactions

Experimental and theoretical studies on discovery of a principle for the facial stereoselectivity.

Motonori Tsuji, Asian J. Org. Chem.2015,4, 659-673.

Tsuji Model for Facial Stereoselectivity

 

Drug Discovery Technology

Structure-based Pharmacophore Prediction

PIEFII (Patent Rights)

Motonori Tsuji. Seitaikoubunnshi Niokeru Sougosayoubui No Yosokuhouhou, 2006, 2007-299125.

 

in silico Structure-based Drug Design System

Motonori Tsuji. Virtual Screening System

Motonori Tsuji. Docking Study with HyperChem

Motonori Tsuji. AutoDock Vina In Silico Screenings Interface

Motonori Tsuji. Homology Modeling Professional for HyperChem

Motonori Tsuji. ONIOM Interface for Receptor

Motonori Tsuji. Gaussian interface for HyperChem

In Silico Drug Design

In Silico Drug Design Platform 

 

Motonori Tsuji. Strategy for the Drug Discovery

MF Strategy for the Drug Discovery

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Motonori Tsuji.Potential Anti-SARS-CoV-2 Drug Candidates Identified through Virtual Screening of the ChEMBL Database for Compounds that Target the Main Coronavirus Protease. FEBS Open Bio, 2020. DOI:10.1002/2211-5463.12875.

anti-SARS-CoV-2 Drug Candidates

Riho Tateyama-Makino, Mari Abe-Yutori, Taku Iwamoto, Kota Tsutsumi, Motonori Tsuji, Satoru Morishita, Kei Kurita, Yukio Yamamoto, Eiji Nishinaga, Keiichi Tsukinoki.The inhibitory effects of toothpaste and mouthwash ingredients on the interaction between the SARS-CoV-2 spike protein and ACE2, and the protease activity of TMPRSS2 in vitro. PLOS ONE, 16, e0257705-e0257705, 2021.

COVID-19 Inhibition 

 

 

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