| Understanding the inactivation process of organophosphorus herbicides: A DFT study of glyphosate metallic complexes with Zn2+, Ca2+, Mg2+, Cu2+, Co3+, Fe3+, Cr3+, and Al3+ MS Caetano, TC Ramalho, DF Botrel, EFF da Cunha, WC de Mello International Journal of Quantum Chemistry 112 (15), 2752-2762, 2012 | 90 | 2012 |
| Future therapeutic perspectives into the Alzheimer’s disease targeting the oxidative stress hypothesis JP Teixeira, AA de Castro, FV Soares, EFF da Cunha, TC Ramalho Molecules 24 (23), 4410, 2019 | 88 | 2019 |
| Molecular modeling of Mycobacterium tuberculosis DNA gyrase and its molecular docking study with gatifloxacin inhibitors EFF da Cunha, EF Barbosa, AA Oliveira, TC Ramalho Journal of biomolecular structure and dynamics 27 (5), 619-625, 2010 | 85 | 2010 |
| Construction and assessment of reaction models of class I EPSP synthase: molecular docking and density functional theoretical calculations TC Ramalho, MS Caetano, EFF da Cunha, TCS Souza, MVJ Rocha Journal of Biomolecular Structure and Dynamics 27 (2), 195-207, 2009 | 77 | 2009 |
| Synthesis and antiproliferative activity of 8-hydroxyquinoline derivatives containing a 1, 2, 3-triazole moiety LBO Freitas, TF Borgati, RP de Freitas, ALTG Ruiz, GM Marchetti, ... European Journal of Medicinal Chemistry 84, 595-604, 2014 | 74 | 2014 |
| Orbital signatures as a descriptor of regioselectivity and chemical reactivity: the role of the frontier orbitals on 1, 3-dipolar cycloadditions FA La Porta, TC Ramalho, RT Santiago, MVJ Rocha, EFF da Cunha The Journal of Physical Chemistry A 115 (5), 824-833, 2011 | 62 | 2011 |
| A newly developed oxime K203 is the most effective reactivator of tabun-inhibited acetylcholinesterase K Kuca, K Musilek, D Jun, J Zdarova-Karasova, E Nepovimova, O Soukup, ... BMC Pharmacology and Toxicology 19, 1-10, 2018 | 61 | 2018 |
| The search for new COX-2 inhibitors: a review of 2002–2008 patents TC Ramalho, MVJ Rocha, EFF da Cunha, MP Freitas Expert opinion on therapeutic patents 19 (9), 1193-1228, 2009 | 59 | 2009 |
| Disarming Pseudomonas aeruginosa Virulence by the Inhibitory Action of 1,10-Phenanthroline-5,6-Dione-Based Compounds: Elastase B (LasB) as a … ACM Galdino, L Viganor, AA De Castro, EFF Da Cunha, TP Mello, ... Frontiers in Microbiology 10, 1701, 2019 | 57 | 2019 |
| Solvent effects on 13C and 15N shielding tensors of nitroimidazoles in the condensed phase: a sequential molecular dynamics/quantum mechanics study TC Ramalho, EFF da Cunha, RB De Alencastro Journal of physics: condensed matter 16 (34), 6159, 2004 | 51 | 2004 |
| Binding Mode Analysis of 2,4-diamino-5-methyl-5-deaza-6-substituted Pteridines with Mycobacterium tuberculosis and Human Dihydrofolate Reductases EFF da Cunha, TC Ramalho, RC Reynolds Journal of biomolecular structure and dynamics 25 (4), 377-385, 2008 | 50 | 2008 |
| Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probes MA Gonçalves, LS Santos, DM Prata, FC Peixoto, EFF da Cunha, ... Theoretical Chemistry Accounts 136, 1-13, 2017 | 49 | 2017 |
| Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents JOS Giacoppo, T CC França, K Kuča, EFF Cunha, R Abagyan, ... Journal of biomolecular structure and dynamics 33 (9), 2048-2058, 2015 | 49 | 2015 |
| Homology modeling of wild-type, D516V, and H526L Mycobacterium tuberculosis RNA polymerase and their molecular docking study with inhibitors D Josa, EFF da Cunha, TC Ramalho, TCS Souza, MS Caetano Journal of Biomolecular Structure and Dynamics 25 (4), 373-376, 2008 | 47 | 2008 |
| 3D-QSAR CoMFA/CoMSIA models based on theoretical active conformers of HOE/BAY-793 analogs derived from HIV-1 protease inhibitor complexes EFF da Cunha, W Sippl, T de Castro Ramalho, OAC Antunes, ... European journal of medicinal chemistry 44 (11), 4344-4352, 2009 | 46 | 2009 |
| Recent developments in metal-based drugs and chelating agents for neurodegenerative diseases treatments TA Sales, IG Prandi, AA de Castro, DHS Leal, EFF da Cunha, K Kuca, ... International Journal of Molecular Sciences 20 (8), 1829, 2019 | 44 | 2019 |
| Design of new chemotherapeutics against the deadly anthrax disease. Docking and molecular dynamics studies of inhibitors containing pyrrolidine and riboamidrazone rings on … AP Guimaraes, AA Oliveira, EFF da Cunha, TC Ramalho, TCC França Journal of Biomolecular Structure and Dynamics 28 (4), 455-469, 2011 | 44 | 2011 |
| Development of new acetylcholinesterase reactivators: Molecular modeling versus in vitro data TC Ramalho, TCC França, MN Rennó, AP Guimarães, EFF da Cunha, ... Chemico-Biological Interactions 187 (1-3), 436-440, 2010 | 44 | 2010 |
| Novel anti-HIV cyclotriazadisulfonamide derivatives as modeled by ligand-and receptor-based approaches JR Pinheiro, M Bitencourt, EFF da Cunha, TC Ramalho, MP Freitas Bioorganic & medicinal chemistry 16 (4), 1683-1690, 2008 | 43 | 2008 |
| Understanding the molecular behavior of organotin compounds to design their effective use as agrochemicals: exploration via quantum chemistry and experiments TC Ramalho, MVJ Rocha, EFF da Cunha, LCA Oliveira, KTG Carvalho Journal of Biomolecular Structure and Dynamics 28 (2), 227-238, 2010 | 40 | 2010 |
