Tomohiko Ohwada

Molecular Dynamics Simulation of GPR34 inverse agonist comp. 15 and antagonist comp. 1

Tomohiko Ohwada, Chen Luying, Huang Junjun

This dataset contains the molecular dynamics (MD) simulation data of the G protein-coupled receptor GPR34 in complex with an inverse agonist (comp. 15) and an antagonist (comp. 1).The systems were constructed, simulated, and analyzed using Maestro 2025-4 (Schrödinger Release 2025-4). The initial …

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Search for Inhibitors against Inflammatory Responses of Microglia in a Meroterpenoid Library Constructed by Synthetic–Biological Manipulation of Biosynthetic Pathways

Kanako Takahashi, Zhiyang Quan, Yukari Shigemoto‐Mogami, Beibei Zhang et autres

High Resolution Image Download MS PowerPoint Slide Microglia are the resident immune cells of the central nervous system. Activation-induced proinflammatory responses of microglia are associated with various neurodegenerative diseases, and therefore, inhibitors against microglial inflammatory responses are promising candidates for the treatment …

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N-[3-(4-(2-methoxyphenyl) piperazine-1-yl) propyl]-heteroaromatic carboxamide as selective α1A/1D-adrenoceptor antagonists: SAR study and metabolic stability evaluation

Ruxia Duan, Ran Chen, Yajian Huang, Dan Wu et autres

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A fungi-derived cyclic peptide enhances Th9-mediated antitumor immunity by targeting ZAP70 and SREBP1

Wenli Zhao, Yang Zhou, Yuyang Chen, Yicheng Sun et autres

Adoptive cell therapy (ACT) relies on durable and functional T cells to mediate tumor clearance. Th9 cells are a metabolically fit CD4+ T cell subset with strong persistence but limited cytotoxicity. Here, we identified endomelipeptide A (EpA), a cyclic peptide isolated from …

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Selective agonism of GPR34 stimulates microglial uptake and clearance of amyloid β fibrils

Hayato Etani, Sho Takatori, Wenbo Wang, Jumpei Omi et autres

BACKGROUND: Microglia play a crucial role in brain homeostasis through phagocytosis of amyloid-β (Aβ) fibrils, a hallmark of Alzheimer disease (AD) pathology. The balance between Aβ production and clearance is critical for AD pathogenesis, with impaired clearance mechanisms potentially contributing to disease …

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Identifying Bioactive Conformations of Flexible Polyunsaturated Fatty Acids for Ligand-Based Drug Design

Luying Chen, Mian Wu, Tomohiko Ohwada

Polyunsaturated fatty acids (PUFAs) are signaling molecules exhibiting diverse bioactivities. Due to their flexible nature, PUFAs can theoretically adopt an enormous number of conformations, and it is not easy to identify the biologically active conformation(s), so rational drug design targeting the corresponding …

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Benzophenone-Based Phenylogous Peptide Linkage via Friedel–Crafts Acylation

Hao Wu, Yuko Otani, Ying Zhou, Bastien Michelet et autres

This study introduces a novel method to diversify peptide backbones by replacing conventional amide bonds with phenylogous (vinylogous) amide linkages using benzophenone units via Friedel-Crafts acylation, starting from vinylogous carboxylic acid (benzoic acid) and vinylogous amine (aniline). The reaction, optimized under acidic …

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Autocrine/paracrine lysophosphatidylserine signaling suppresses B cell aggregation and tertiary lymphoid structure formation

Akiharu Uwamizu, Yuji Shinjo, Jumpei Omi, Manae Tatstumi et autres

Summary Accumulating evidence suggests that Gα13 signaling by G protein-coupled receptors negatively regulate B cell function. We report here that lysophosphatidylserine (LysoPS), an emerging immunoregulatory lysophospholipid, is produced upon B cell activation and suppresses B cell adhesive properties via its Gα13-coupled receptors, …

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Switching Conjugation Is the Predominant Factor Contributing to Complete Reversal of Amide cis–trans (Z-E) Preference through N-Methylation

Junjun Huang, Luying Chen, Hirotaka Ikeda, Tadashi Hyodo et autres

N -Methylation strongly influences the cis–trans (Z-E) preference of amides, especially in benzanilide. While the trans (E) conformation is preferred in NH-benzanilide, N -methylation shifts the balance to favor the cis (Z) form. This switch, often attributed to steric hindrance, is frequently …

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Generation and Application of All Possible Conformations of Cyclic Tryptophan within and beyond Post-translational Modification

Akitomo Kasahara, Ryo Yamada, Tadashi Hyodo, Kentaro Yamaguchi et autres

Isoprenylation of the indole C3-position of tryptophan accompanied by cyclization (c-Trp) is one of the most attractive post-translational modifications because of C–C bond formation and drastic conformational alteration. As the modification generates two stereoisomers of the 6/5/5-fused ring system and consequently, a …

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Synthesis of Stable Hypervalent Bromine(III) Complexes by in Situ Oxidation with Lewis Acids Containing sp-Hybridized Nitrogen

Tomohiro Fujino, Tadashi Hyodo, Yuko Otani, Kentaro Yamaguchi et autres

Stable hypervalent bromine(III) compounds were synthesized via aryl bromine oxidation with sp -hybridized nitrogen cations generated by oxime N–O bond cleavage in trifluoroacetic acid. The resulting intramolecular N–Br hypervalent bond is effectively stabilized by the planar xanthone structure. The structures and physicochemical …

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Journal of Medicinal Chemistry Collection: Drug Discovery in Japan

Takayoshi Suzuki, Haruto Kurata, Tomohiko Ohwada, Hideyuki Onodera

T he Journal of Medicinal Chemistry is pleased to introduce a Collection on Drug Discovery

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