Publications | 2025
691. DE FARIA, ADRIANA C. ; da Cunha, Elaine F. F. ; Freitas, Matheus P. . Molecular Modeling Study and Proposition of Novel Diaryl Ether Derivatives as Protoporphyrinogen Oxidase Inhibitors. Agricultural Research, v. 14, p. 761-771, 2025. [CrossRef]
690. Freitas, Matheus P.. Revisiting the Conformational Equilibrium of 1,1,2-Trifluoroethane and 1,1,2,2-Tetrafluoroethane: An NBO Study. JOURNAL OF PHYSICAL CHEMISTRY A, v. 129, p. 10181-10186, 2025. [CrossRef]
689. CAPUCHO, L. R. ; da CUNHA, E. F. F. ; FREITAS, M.P. . Tautomerism, Conformational Analysis, and Intramolecular Interactions in Triketone-Chalcogenazole Hybrids. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, v. 38, p. e70042, 2025. [CrossRef]
688. FREITAS, M.P.. Difluorinated Cyclohexanes: Energetics and Intra" and Intermolecular Interactions. CHEMPHYSCHEM, v. 26, p. 202500648, 2025. [CrossRef]
687. FREITAS, MATHEUS P. Thermodynamics and polarity-driven properties of fluorinated cyclopropanes. Beilstein Journal of Organic Chemistry, v. 21, p. 1742-1747, 2025. [CrossRef]
686. FREITAS, M.P.. Exploring the Helical Structure in Ethylene Oxides: Beyond Steric and Related Effects. CHEMPHYSCHEM, v. 26, p. e202500458, 2025. [CrossRef]
685. Freitas, Matheus P.. Exploring the conformation of the difluoromethyl motif in sulfentrazone and related PPO inhibitors. JOURNAL OF FLUORINE CHEMISTRY, v. 285-286, p. 110461, 2025. [CrossRef]
684. DE FARIA, INGRID V. PEREIRA ; da Cunha, Elaine F. F. ; Freitas, Matheus P. . Exploring the antibacterial potential of 1,3,4-oxadiazoles against Xanthomonas axonopodis pv. citri in citrus species through molecular modeling. Journal Of Plant Pathology, v. 107, p. 873-882, 2025. [CrossRef]
683. Freitas, Matheus P.. Energetic Insights into the Fluorination of Cyclobutane: Mono- and Difluorocyclobutanes. JOURNAL OF FLUORINE CHEMISTRY, v. 283-284, p. 110431, 2025. [CrossRef]
682. CAPUCHO, L. R. ; da CUNHA, E. F. F. ; FREITAS, M. P. . Three-Dimensional Structure Prediction of HPPD Enzyme in Agricultural Crops Using Homology Modeling. Tropical Plant Biology, v. 18, p. 54, 2025. [CrossRef]
681. FREITAS, M.P.. Exploring the Preference for Tertiary Substrates in E2 Reactions: Beyond Transition State Stability. JOURNAL OF CHEMICAL EDUCATION, v. 102, p. 2177-2180, 2025. [CrossRef]
680. FARIA, A. C. ; MESQUITA, A. P. L. ; da CUNHA, E. F. F. ; FREITAS, M.P. . In silico design of benzothiazole and phthalimide-derived hybrids as protoporphyrinogen IX oxidase inhibitors. SAR AND QSAR IN ENVIRONMENTAL RESEARCH, v. 36, p. 287-303, 2025. [CrossRef]
679. PEREIRA, I. V. ; MESQUITA, A. P. L. ; da CUNHA, E. F. F. ; Freitas, Matheus P. . QSAR and machine learning-driven proposition of novel 1,3,4-oxadiazoles and structure-based studies of their antibacterial activities against Xanthomonas oryzae. THEORETICAL CHEMISTRY ACCOUNTS, v. 144, p. 19, 2025. [CrossRef]
678. FREITAS, M. P.. Regio- and stereochemical behavior of cyclooctane and cyclodecane derivatives containing CF2 moieties. JOURNAL OF FLUORINE CHEMISTRY, v. 282, p. 110397, 2025. [CrossRef]
677. RODRIGUES, N. E. ; CARVALHO, F. M. ; ZEOLY, L. A. ; THOMASI, S. S. ; FREITAS, M.P. . Conformational Analysis of 4,4?-Dibromodiphenyl Disulfide. STRUCTURAL CHEMISTRY, v. 36, p. 739-744, 2025. [CrossRef]
676. M. R. SANTOS, TAINÁH ; A. GONÇALVES, MATEUS ; C. RAMALHO, TEODORICO . Quantum Mechanics in Biomolecular Simulations: Benefits and Cost-Reduction Strategies for Integrated QM/MM Approaches. REVISTA VIRTUAL DE QUÍMICA, v. 17, p. 846-851, 2025. [CrossRef]
675. SANTOS, TAINÁH M. R. ; ANDOLPHO, GUSTAVO A. ; NOGUEIRA, ARTUR G. ; Ramalho, Teodorico C. . Exploring the potential of vanadium(IV) complex in autophagy activation: structural modifications, NMR calculations, and novel interactions with PI3Kγ. JOURNAL OF MOLECULAR MODELING, v. 31, p. 344-356, 2025. [CrossRef]
674. NOGUEIRA, ARTUR G. ; MANCINI, DAIANA T. ; SANTOS, TAINÁH M. R. ; Ramalho, Teodorico C. . Novel Activators of the Transcription Factor PPARγ for Beef Quality through Molecular Modeling. ACS Omega, v. 10, p. 57578-57591, 2025. [CrossRef]
673. GARCIA, DANIELLE R. ; ANDOLPHO, GUSTAVO A. ; GARCIA, ANA PAULA ; BASEGIO, TANIA MARIA ; ALVES, ANNELISE K. ; RASOULI, HASSAN ; BERGMANN, CARLOS P. ; Ramalho, Teodorico C. . Solar Cell Innovation: Exploring Third-Generation Photovoltaics Using Compounds From Biomass and Plastic Waste Copyrolysis Analyzed via DFT and TD-DFT Methodologies. Journal of Chemistry, v. 2025, p. 2-15, 2025. [CrossRef]
672. BARBOZA, JOÃO ANTONIO TAVARES ; BARBOZA, MARIA ELISA AVILA ; ANDOLPHO, GUSTAVO A. ; VIANA, NATHAN PATROCÍNIO ; DE OLIVEIRA, KLERYTON LUIZ ALVES ; MOREIRA, RENATA PEREIRA LOPES ; SHINOZAKI, JÚLIA HARUMI ; TESSARO, LETÍCIA ; BACCARO, ALEXANDRE L. B. ; FELIX, FABIANA S. ; Ramalho, Teodorico C. ; FERREIRA, GUILHERME MAX DIAS . Polyethyleneimine"Modified Biosorbent Based on Banana Pseudostem Biomass for Environmental Remediation and Food Analysis. ADVANCED SUSTAINABLE SYSTEMS, v. 9, p. e00760, 2025. [CrossRef]
671. ANDOLPHO, GUSTAVO A. ; Ramalho, Teodorico C. . Intramolecular Pnictogen Bonds as Key Determinants for NMR Quantum Computation Parameters. ACS Omega, v. 10, p. 44201-44209, 2025. [CrossRef]
670. DE CASTRO, ALEXANDRE A. ; ASSIS, LETÍCIA C. ; APPEL, RENAN J.C. ; DA CUNHA, ELAINE F.F. ; NEPOVIMOVA, EUGENIE ; Kuca, Kamil ; Ramalho, Teodorico C. ; LA PORTA, FELIPE A. . Nanoparticles and bioactive materials against COVID-19 and its variants: Hints from a computational-materials design perspective. COMPUTERS IN BIOLOGY AND MEDICINE, v. 197, p. 111046, 2025. [CrossRef]
669. FERRAZ, G. E. ; Robert Márquez Gutiérrez ; Tiago Yukio Inoue ; Gabriel de Campos Rume ; SALES, T. A. ; RAMALHO, T. C. ; Evandro Novaes ; Dapeng Zhang ; CHALFUN-JUNIOR, A. ; Flavia Maria Avelar Gonçalves . Genome-wide characterization of invertases in Arabica coffee and its progenitors reveals putative genes involved in fruit development. FUNCTIONAL & INTEGRATIVE GENOMICS, v. 25, p. 152, 2025. [CrossRef]
668. RESENDE, LAÍS SOUSA ; LASMAR DOS REIS, GABRIEL ; NETTO, ACÁCIO GONÇALVES ; BORSATO, ELIANA FERNANDES ; PENCKOWSKI, LUÍS HENRIQUE ; ALVARENGA, JOYCE PEREIRA ; SALES, THAIS APARECIDA ; de Castro Ramalho, Teodorico ; CHRISTOFFOLETI, PEDRO JACOB ; JUNIOR, ANTONIO CHALFUN . Alterations in EPSPS Enzyme Active Site: Changes in Position and Reduced Interaction Energy Contributing to Glyphosate Resistance in Amaranthus hybridus. PLANT PHYSIOLOGY AND BIOCHEMISTRY, v. 227, p. 110164, 2025. [CrossRef]
667. DA SILVA, BEATRIZ A. L. ; TEIXEIRA, LAURA VALIENTE ; DOS SANTOS, BEATRIZ F. ; GONÇALVES, MATEUS AQUINO ; Ramalho, Teodorico Castro ; DOMINGUES, NELSON L. C. . Mechanistic Investigation of the Synthesis of 5-Arylthiol-Substituted 2,1,3-Benzofurazan Using Pd(Pro) 2 as Catalyst. ChemistrySelect, v. 10, p. e04349, 2025. [CrossRef]
666. SOUSA, MARCOS ANTÔNIO ; GONÇALVES, MATEUS AQUINO ; SALES, THAIS APARECIDA ; LINO, JESSICA BORELI DOS REIS ; DE MOURA, STÉFANY GONÇALVES ; DA SILVA, JOAQUIM PAULO ; Ramalho, Teodorico Castro . Influence of Magnetic Field on Atrazine Adsorption and Degradation by Ferroxite and Hematite. Magnetism, v. 5, p. 11, 2025. [CrossRef]
665. GONÇALVES, MATEUS AQUINO ; LA PORTA, FELIPE DE ALMEIDA ; DA SILVA, ADILSON CANDIDO ; Ramalho, Teodorico Castro ; AQUINO, SÉRGIO FRANCISCO DE . Molecularly Imprinted Polymer-Supported Ceramic Catalysts for Environmental Applications: A Comprehensive Review. Ceramics-Switzerland, v. 8, p. 53, 2025. [CrossRef]
664. DE CASTRO, ALEXANDRE A. ; SILVA, HENRIQUE F. ; GARCIA, MARIA V. F. P. ; HOMEM-DE-MELLO, PAULA ; Ramalho, Teodorico C. . Molecular Modeling Insights on the Pharmaceuticals and Hypothesesof Alzheimer’s Disease. CURRENT MEDICINAL CHEMISTRY, v. 32, p. 5110-5138, 2025. [CrossRef]
663. AVERSA, ISABELLA F. S. ; CAVALCANTI, MARCELLO H. S. ; PEREIRA, THALLES M. ; A. DE CASTRO, ALEXANDRE ; TAVANO, OLGA L. ; COELHO, YARA L. ; DA SILVA, LUIS H. M. ; GORUP, LUIZ F. ; Ramalho, Teodorico C. ; VIRTUOSO, LUCIANO S. . Immobilization of Porcine Trypsin in Superparamagnetic Nanoparticles: Enzyme Activity and Stability. ACS Omega, v. 10, p. 22970-22983, 2025. [CrossRef]
662. REIS, ALINE CHAVES ; KONIG, ISAAC ; DE SOUZA, STEFANIA PRISCILLA ; MELO, NAIARA ; GOMES, PEDRO HENRIQUE INÁCIO ; SILVA, HENRIQUE FERNANDES ; Ramalho, Teodorico Castro ; REMEDIO, RAFAEL NEODINI . Exposure to trans-anethole impairs reproduction and inhibits glutathione-S-transferase (GST) in engorged Rhipicephalus microplus female ticks (Acari: Ixodidae). PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY, v. 212, p. 106435, 2025. [CrossRef]
661. LIMA, JULIANA M. E. ; SANTOS, IASMINY S. ; ALVARENGA, JOYCE P. ; GUTIÉRREZ, ROBERT M. ; AZEVEDO, LILLIAN M. ; SALES, THAÍS A. ; LÓPEZ, MARLON E. ; DE OLIVEIRA, KELLEN K. P. ; LIMA, ANDRÉ A. ; Ramalho, Teodorico C. ; CHALFUN-JUNIOR, ANTONIO . 1-MCP Triggering Coffee Anthesis and Its Effects on Binding Affinity and Gene Expression of Different Ethylene Receptors. JOURNAL OF PLANT GROWTH REGULATION, v. 44, p. 731-747, 2025. [CrossRef]
660. SANTOS, RODRIGO MANCINI ; RAMALHO, T. C. . Molecular Dynamics-Assisted Interaction Between HABT and PI3K Enzyme: Exploring Metastable States for Promising Cancer Diagnosis Applications. JOURNAL OF COMPUTATIONAL CHEMISTRY, v. 46, p. e70080, 2025. [CrossRef]
659. TAVARES, CAMILA A. ; BENEDITO, EDUARDO F. ; SANTOS, TAINÁH M. R. ; SANTOS, RODRIGO M. ; Ramalho, Teodorico C. . Investigation of Interactions Between the Protein MPro and the Vanadium Complex VO(metf)2"H2O: A Computational Approach for COVID-19 Treatment. Biophysica, v. 5, p. 4, 2025. [CrossRef]