Quantitative Structure–Activity Relationships for Human Galectin-3 Inhibitors: Insights from Quantum Chemical Interaction Energy Terms Article Swipe
Tomohide Masuda
,
Chiduru Watanabe
,
Koichiro Kato
,
Teruki Honma
,
Masateru Ohta
,
Mitsunori Ikeguchi
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jcim.5c00592
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jcim.5c00592
Human galectin-3 (hGal-3) is a target protein implicated in various diseases, including fibrosis, and several inhibitors have been identified. In this study, we investigated the quantitative structure-activity relationships (QSAR) that influence hGal-3 binding affinity of 21 inhibitors using four quantum chemical interaction energy terms: electrostatic (ES), charge transfer (CT+mix), exchange (EX), and dispersion interactions (DI). These terms were derived from high-precision fragment molecular orbital (FMO) calculations. Our analysis revealed that the binding affinity could be explained primarily by the CT+mix and DI terms. We further decomposed these terms to analyze the contributions of specific hGal-3 residues and evaluated the correlations between residue contributions and binding affinity. For CT+mix, key interactions with R144, N160, E184, and R186 were identified, while for DI, interactions with R144 and R186 were the most significant. In the case of CT+mix, we found that charge transfer from E184 to the inhibitor stabilized the CT+mix interaction energy, contributing to the binding affinity. DI analysis revealed that parallel stacking between the aromatic ring of the inhibitor and the guanidine moieties of R144 and R186, as well as CH-π interactions with R186, stabilized the DI-induced interaction energy. Based on these findings, we propose a design guideline for high affinity hGal-3 inhibitors: lowering the energy of the unoccupied orbitals in the inhibitor to facilitate charge transfer from E184 and introducing substituents near R144 and R184 to enhance shape complementarity and stabilize dispersion interactions. The FMO-based QSAR approach allows for investigation of the correlation between quantum chemical interactions and binding affinity, offering a new perspective for molecular design.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jcim.5c00592
- OA Status
- green
- Cited By
- 1
- References
- 34
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4411187298
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https://openalex.org/W4411187298Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acs.jcim.5c00592Digital Object Identifier
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Quantitative Structure–Activity Relationships for Human Galectin-3 Inhibitors: Insights from Quantum Chemical Interaction Energy TermsWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2025Year of publication
- Publication date
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2025-06-10Full publication date if available
- Authors
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Tomohide Masuda, Chiduru Watanabe, Koichiro Kato, Teruki Honma, Masateru Ohta, Mitsunori IkeguchiList of authors in order
- Landing page
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https://doi.org/10.1021/acs.jcim.5c00592Publisher landing page
- Open access
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YesWhether a free full text is available
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greenOpen access status per OpenAlex
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https://www.ncbi.nlm.nih.gov/pmc/articles/12199291Direct OA link when available
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Quantum chemical, Chemistry, Interaction energy, Protein–protein interaction, Computational biology, Computational chemistry, Biochemistry, Molecule, Biology, Organic chemistryTop concepts (fields/topics) attached by OpenAlex
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1Total citation count in OpenAlex
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2025: 1Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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