| Study on molecular structure, spectroscopic properties (FTIR and UV–Vis), NBO, QTAIM, HOMO-LUMO energies and docking studies of 5-fluorouracil, a substance used to treat cancer MO Almeida, DAS Barros, SC Araujo, SHDM Faria, VG Maltarollo, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 184, 169-176, 2017 | 23 | 2017 |
| Medicinal electrochemistry: integration of electrochemistry, medicinal chemistry and computational chemistry MO Almeida, VG Maltarollo, RA De Toledo, H Shim, MC Santos, ... Current Medicinal Chemistry 21 (20), 2266-2275, 2014 | 16 | 2014 |
| Tailoring the ORR selectivity for H 2 O 2 electrogeneration by modification of Printex L6 carbon with 1, 4-naphthoquinone: a theoretical, experimental and environmental … MS Kronka, FL Silva, AS Martins, MO Almeida, KM Honório, MRV Lanza Materials Advances 1 (5), 1318-1329, 2020 | 15 | 2020 |
| Gas‐phase errors affect DFT‐based electrocatalysis models of oxygen reduction to hydrogen peroxide MO Almeida, MJ Kolb, MRV Lanza, F Illas, F Calle‐Vallejo ChemElectroChem 9 (12), e202200210, 2022 | 11 | 2022 |
| Structure-based virtual screening, molecular dynamics and binding free energy calculations of hit candidates as ALK-5 inhibitors SC Araujo, VG Maltarollo, MO Almeida, LLG Ferreira, AD Andricopulo, ... Molecules 25 (2), 264, 2020 | 10 | 2020 |
| Time dependent-density functional theory (TD-DFT) and experimental studies of UV–Visible spectra and cyclic voltammetry for Cu (II) complex with Et2DTC EMA Valle, VG Maltarollo, MO Almeida, KM Honorio, MC dos Santos, ... Journal of Molecular Structure 1157, 463-468, 2018 | 10 | 2018 |
| Competition between phenothiazines and BH3 peptide for the binding site of the antiapoptotic BCL-2 protein AL Do Carmo, F Bettanin, M Oliveira Almeida, SQ Pantaleão, T Rodrigues, ... Frontiers in chemistry 8, 235, 2020 | 9 | 2020 |
| Studies on the dual activity of EGFR and HER-2 inhibitors using structure-based drug design techniques RM De Angelo, MO Almeida, H De Paula, KM Honorio International journal of molecular sciences 19 (12), 3728, 2018 | 8 | 2018 |
| Molecular description of α‐keto‐based inhibitors of cruzain with activity against Chagas disease combining 3D‐QSAR studies and molecular dynamics ÁPB Saraiva, RM Miranda, RPP Valente, JO Araújo, RNB Souza, ... Chemical Biology & Drug Design 92 (2), 1475-1487, 2018 | 8 | 2018 |
| In silico studies on the interaction between bioactive ligands and ALK5, a biological target related to the cancer treatment MO Almeida, GHG Trossini, VG Maltarollo, DC Silva, KM Honorio Journal of Biomolecular Structure and Dynamics 34 (9), 2045-2053, 2016 | 7 | 2016 |
| Diamond electrodes applied to the voltammetric generation of nitro-anion radicals from methyl parathion in aqueous media TS Lima, MO Almeida, MA La-Scalea, KM Honorio, MC Santos, ... Diamond and Related Materials 110, 108112, 2020 | 6 | 2020 |
| Computational analyses of interactions between ALK-5 and bioactive ligands: Insights for the design of potential anticancer agents MO Almeida, CHS Costa, GC Gomes, J Lameira, CN Alves, KM Honorio Journal of Biomolecular Structure and Dynamics 36 (15), 4010-4022, 2018 | 6 | 2018 |
| Computational study of the alkylation reaction of the nitrogen mustard mechlorethamine using NBO model and the QTAIM theory MO Almeida, SHDM Faria Open Journal of Physical Chemistry 3 (04), 127, 2013 | 6 | 2013 |
| Density functional theory studies of oxygen reduction reaction for hydrogen peroxide generation on graphene-based catalysts LEB Lucchetti, MO Almeida, JM de Almeida, PAS Autreto, KM Honorio, ... Journal of Electroanalytical Chemistry 895, 115429, 2021 | 5 | 2021 |
| Enzyme-catalyzed spiroacetal formation in polyketide antibiotic biosynthesis O Bilyk, GS Oliveira, RM de Angelo, MO Almeida, KM Honorio, FJ Leeper, ... Journal of the American Chemical Society 144 (32), 14555-14563, 2022 | 3 | 2022 |
| Flavonoid derivatives targeting BCR-ABL kinase: Semisynthesis, Molecular dynamic simulations and Enzymatic inhibition R Ribeiro, MA Eloy, CS Francisco, CL Javarini, GM Ayusso, ... Current Topics in Medicinal Chemistry 21 (22), 1999-2017, 2021 | 3 | 2021 |
| Computational investigation of the carmustine (BCNU) alkylation mechanism using the QTAIM, IQA, and NBO models S Faria, JG Teleschi, L Teodoro, MO Almeida Structural Chemistry 32 (1), 79-96, 2021 | 3 | 2021 |
| Integrated protocol to design potential inhibitors of dipeptidyl peptidase-4 (DPP-4) SQ Pantaleão, EA Philot, M de Oliveira Almeida, AN Lima, MI de Sairre, ... Current Topics in Medicinal Chemistry 20 (3), 209-226, 2020 | 2 | 2020 |
| A combined approach toward enhancing 2-electron oxygen reduction through the incorporation of Pd-based complex into a carbonaceous matrix: Experimental and mechanistic … PJMC Junior, RS Souto, M de Oliveira Almeida, GBS Pereira, MA Franco, ... Electrochimica Acta 460, 142543, 2023 | 1 | 2023 |
| Effect of the N501Y mutation on ligands complexed with SARS-CoV-2 RBD: insights on potential drug candidates for COVID-19 CFA da Silva, SO Camalhonte, M de Oliveira Almeida, SC Araujo, ... Drugs and Drug Candidates 2 (2), 433-458, 2023 | 1 | 2023 |
Kathia Maria HonorioProfessora de Química, Universidade de São PauloVerified email at usp.br
