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| Title : Pnictogen bond-driven control of the molecular interaction between organophosphorus and acetylcholinesterase enzyme - Andolpho_2024_J.Comput.Chem__ |
| Author(s) : Andolpho GA , Ramalho TC |
| Ref : J Comput Chem , : , 2024 |
| Abstract : Andolpho_2024_J.Comput.Chem__ |
| ESTHER : Andolpho_2024_J.Comput.Chem__ |
| PubMedSearch : Andolpho_2024_J.Comput.Chem__ |
| PubMedID: 38363124 |
| Title : Assessing the therapeutic and toxicological profile of novel acetylcholinesterase reactivators: value of in silico and in vitro data - Ramalho_2022_Curr.Med.Chem__ |
| Author(s) : Ramalho TC , de Castro AA , Leal DHS , Teixeira JP , de Cunha EFF , Kuca K |
| Ref : Curr Med Chem , : , 2022 |
| Abstract : Ramalho_2022_Curr.Med.Chem__ |
| ESTHER : Ramalho_2022_Curr.Med.Chem__ |
| PubMedSearch : Ramalho_2022_Curr.Med.Chem__ |
| PubMedID: 36239718 |
| Title : Understanding the Interaction Modes and Reactivity of Trimedoxime toward MmAChE Inhibited by Nerve Agents: Theoretical and Experimental Aspects - de Castro_2020_Int.J.Mol.Sci_21_ |
| Author(s) : de Castro AA , Polisel DA , Pereira BTL , da Cunha EFF , Kuca K , Nepovimova E , Ramalho TC |
| Ref : Int J Mol Sci , 21 : , 2020 |
| Abstract : de Castro_2020_Int.J.Mol.Sci_21_ |
| ESTHER : de Castro_2020_Int.J.Mol.Sci_21_ |
| PubMedSearch : de Castro_2020_Int.J.Mol.Sci_21_ |
| PubMedID: 32899591 |
| Title : Reactivation of VX-Inhibited Human Acetylcholinesterase by Deprotonated Pralidoxime. A Complementary Quantum Mechanical Study - da Silva_2020_Biomolecules_10_ |
| Author(s) : da Silva JAV , Pereira AF , LaPlante SR , Kuca K , Ramalho TC , Franca TCC |
| Ref : Biomolecules , 10 : , 2020 |
| Abstract : da Silva_2020_Biomolecules_10_ |
| ESTHER : da Silva_2020_Biomolecules_10_ |
| PubMedSearch : da Silva_2020_Biomolecules_10_ |
| PubMedID: 32012780 |
| Title : Trends in the Recent Patent Literature on Cholinesterase Reactivators (2016-2019) - de Castro_2020_Biomolecules_10_ |
| Author(s) : de Castro AA , Assis LC , Soares FV , Kuca K , Polisel DA , da Cunha EFF , Ramalho TC |
| Ref : Biomolecules , 10 : , 2020 |
| Abstract : de Castro_2020_Biomolecules_10_ |
| ESTHER : de Castro_2020_Biomolecules_10_ |
| PubMedSearch : de Castro_2020_Biomolecules_10_ |
| PubMedID: 32178264 |
| Title : Non-conventional compounds with potential therapeutic effects against Alzheimer's disease - de Castro_2019_Expert.Rev.Neurother_19_375 |
| Author(s) : de Castro AA , Soares FV , Pereira AF , Polisel DA , Caetano MS , Leal DHS , da Cunha EFF , Nepovimova E , Kuca K , Ramalho TC |
| Ref : Expert Rev Neurother , 19 :375 , 2019 |
| Abstract : de Castro_2019_Expert.Rev.Neurother_19_375 |
| ESTHER : de Castro_2019_Expert.Rev.Neurother_19_375 |
| PubMedSearch : de Castro_2019_Expert.Rev.Neurother_19_375 |
| PubMedID: 30999771 |
| Title : Molecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack conformation approach - da Silva_2019_J.Enzyme.Inhib.Med.Chem_34_1018 |
| Author(s) : da Silva JAV , Nepovimova E , Ramalho TC , Kuca K , Franca TCC |
| Ref : J Enzyme Inhib Med Chem , 34 :1018 , 2019 |
| Abstract : da Silva_2019_J.Enzyme.Inhib.Med.Chem_34_1018 |
| ESTHER : da Silva_2019_J.Enzyme.Inhib.Med.Chem_34_1018 |
| PubMedSearch : da Silva_2019_J.Enzyme.Inhib.Med.Chem_34_1018 |
| PubMedID: 31074292 |
| Title : Molecular modelling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime with VX-inhibited human acetylcholinesterase. A near attack approach to assess different spacer-lengths - da Silva_2019_Chem.Biol.Interact_13ChEPon_307_195 |
| Author(s) : da Silva JAV , Nepovimova E , Ramalho TC , Kuca K , Franca TCC |
| Ref : Chemico-Biological Interactions , 307 :195 , 2019 |
| Abstract : da Silva_2019_Chem.Biol.Interact_13ChEPon_307_195 |
| ESTHER : da Silva_2019_Chem.Biol.Interact_13ChEPon_307_195 |
| PubMedSearch : da Silva_2019_Chem.Biol.Interact_13ChEPon_307_195 |
| PubMedID: 31121152 |
| Title : Slight difference in the isomeric oximes K206 and K203 makes huge difference for the reactivation of organophosphorus-inhibited AChE: Theoretical and experimental aspects - Polisel_2019_Chem.Biol.Interact_13ChEPon_309_108671 |
| Author(s) : Polisel DA , de Castro AA , Mancini DT , da Cunha EFF , Franca TCC , Ramalho TC , Kuca K |
| Ref : Chemico-Biological Interactions , 309 :108671 , 2019 |
| Abstract : Polisel_2019_Chem.Biol.Interact_13ChEPon_309_108671 |
| ESTHER : Polisel_2019_Chem.Biol.Interact_13ChEPon_309_108671 |
| PubMedSearch : Polisel_2019_Chem.Biol.Interact_13ChEPon_309_108671 |
| PubMedID: 31207225 |
| Title : Development of technologies applied to the biodegradation of warfare nerve agents: Theoretical evidence for asymmetric homogeneous catalysis - Pereira_2019_Chem.Biol.Interact_13ChEPon_308_323 |
| Author(s) : Pereira AF , de Castro AA , Soares FV , Soares Leal DH , da Cunha EFF , Mancini DT , Ramalho TC |
| Ref : Chemico-Biological Interactions , 308 :323 , 2019 |
| Abstract : Pereira_2019_Chem.Biol.Interact_13ChEPon_308_323 |
| ESTHER : Pereira_2019_Chem.Biol.Interact_13ChEPon_308_323 |
| PubMedSearch : Pereira_2019_Chem.Biol.Interact_13ChEPon_308_323 |
| PubMedID: 31173750 |
| Title : Synthesis, Biological Evaluation, and Docking Studies of Novel Bisquaternary Aldoxime Reactivators on Acetylcholinesterase and Butyrylcholinesterase Inhibited by Paraoxon - Kuca_2018_Molecules_23_ |
| Author(s) : Kuca K , Jun D , Junova L , Musilek K , Hrabinova M , da Silva JAV , Ramalho TC , Valko M , Wu Q , Nepovimova E , Franca TCC |
| Ref : Molecules , 23 : , 2018 |
| Abstract : Kuca_2018_Molecules_23_ |
| ESTHER : Kuca_2018_Molecules_23_ |
| PubMedSearch : Kuca_2018_Molecules_23_ |
| PubMedID: 29735900 |
| Title : Asymmetric biodegradation of the nerve agents Sarin and VX by human dUTPase: Chemometrics, Molecular Docking and Hybrid QM\/MM calculations - de Castro_2018_J.Biomol.Struct.Dyn__1 |
| Author(s) : de Castro AA , Soares FV , Pereira AF , Silva TC , Silva DR , Mancini DT , Caetano MS , da Cunha EFF , Ramalho TC |
| Ref : J Biomol Struct Dyn , :1 , 2018 |
| Abstract : de Castro_2018_J.Biomol.Struct.Dyn__1 |
| ESTHER : de Castro_2018_J.Biomol.Struct.Dyn__1 |
| PubMedSearch : de Castro_2018_J.Biomol.Struct.Dyn__1 |
| PubMedID: 30044197 |
| Title : Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication - Soares_2018_Int.J.Mol.Sci_19_ |
| Author(s) : Soares FV , de Castro AA , Pereira AF , Leal DHS , Mancini DT , Krejcar O , Ramalho TC , da Cunha EFF , Kuca K |
| Ref : Int J Mol Sci , 19 : , 2018 |
| Abstract : Soares_2018_Int.J.Mol.Sci_19_ |
| ESTHER : Soares_2018_Int.J.Mol.Sci_19_ |
| PubMedSearch : Soares_2018_Int.J.Mol.Sci_19_ |
| PubMedID: 29690585 |
| Title : A newly developed oxime K203 is the most effective reactivator of tabun-inhibited acetylcholinesterase - Kuca_2018_BMC.Pharmacol.Toxicol_19_8 |
| Author(s) : Kuca K , Musilek K , Jun D , Karasova JZ , Nepovimova E , Soukup O , Hrabinova M , Mikler J , Franca TCC , da Cunha EFF , de Castro AA , Valis M , Ramalho TC |
| Ref : BMC Pharmacol Toxicol , 19 :8 , 2018 |
| Abstract : Kuca_2018_BMC.Pharmacol.Toxicol_19_8 |
| ESTHER : Kuca_2018_BMC.Pharmacol.Toxicol_19_8 |
| PubMedSearch : Kuca_2018_BMC.Pharmacol.Toxicol_19_8 |
| PubMedID: 29467029 |
| Title : The role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: A computational study - Cuya_2017_J.Biomol.Struct.Dyn__1 |
| Author(s) : Cuya T , Goncalves ADS , da Silva JAV , Ramalho TC , Kuca K , Franca TCC |
| Ref : J Biomol Struct Dyn , :1 , 2017 |
| Abstract : Cuya_2017_J.Biomol.Struct.Dyn__1 |
| ESTHER : Cuya_2017_J.Biomol.Struct.Dyn__1 |
| PubMedSearch : Cuya_2017_J.Biomol.Struct.Dyn__1 |
| PubMedID: 29019446 |
| Title : Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides - Ramalho_2016_Curr.Med.Chem_23_1041 |
| Author(s) : Ramalho TC , de Castro AA , Silva DR , Silva MC , Franca TCC , Bennion BJ , Kuca K |
| Ref : Curr Med Chem , 23 :1041 , 2016 |
| Abstract : Ramalho_2016_Curr.Med.Chem_23_1041 |
| ESTHER : Ramalho_2016_Curr.Med.Chem_23_1041 |
| PubMedSearch : Ramalho_2016_Curr.Med.Chem_23_1041 |
| PubMedID: 26898655 |
| Title : Molecular Docking, Metal Substitution and Hydrolysis Reaction of Chiral Substrates of Phosphotriesterase - de Castro_2016_Comb.Chem.High.Throughput.Screen_19_334 |
| Author(s) : de Castro AA , Caetano MS , Silva TC , Mancini DT , Rocha EP , da Cunha EFF , Ramalho TC |
| Ref : Comb Chem High Throughput Screen , 19 :334 , 2016 |
| Abstract : de Castro_2016_Comb.Chem.High.Throughput.Screen_19_334 |
| ESTHER : de Castro_2016_Comb.Chem.High.Throughput.Screen_19_334 |
| PubMedSearch : de Castro_2016_Comb.Chem.High.Throughput.Screen_19_334 |
| PubMedID: 27012528 |
| Title : Docking and molecular dynamics studies of peripheral site ligand-oximes as reactivators of sarin-inhibited human acetylcholinesterase - de Almeida_2016_J.Biomol.Struct.Dyn_34_2632 |
| Author(s) : de Almeida JSFD , Guizado TR , Guimaraes AP , Ramalho TC , Goncalves AS , De Koning MC , Franca TCC |
| Ref : J Biomol Struct Dyn , 34 :2632 , 2016 |
| Abstract : de Almeida_2016_J.Biomol.Struct.Dyn_34_2632 |
| ESTHER : de Almeida_2016_J.Biomol.Struct.Dyn_34_2632 |
| PubMedSearch : de Almeida_2016_J.Biomol.Struct.Dyn_34_2632 |
| PubMedID: 26612005 |
| Title : Mechanistic studies of new oximes reactivators of human butyrylcholinesterase inhibited by cyclosarin and sarin - de Lima_2016_J.Biomol.Struct.Dyn__1 |
| Author(s) : de Lima WE , Francisco A , da Cunha EFF , Radic Z , Taylor P , Franca TCC , Ramalho TC |
| Ref : J Biomol Struct Dyn , :1 , 2016 |
| Abstract : de Lima_2016_J.Biomol.Struct.Dyn__1 |
| ESTHER : de Lima_2016_J.Biomol.Struct.Dyn__1 |
| PubMedSearch : de Lima_2016_J.Biomol.Struct.Dyn__1 |
| PubMedID: 27125569 |
| Title : Towards understanding the mechanism of action of antibacterial N-alkyl-3-hydroxypyridinium salts: Biological activities, molecular modeling and QSAR studies - Dolezal_2016_Eur.J.Med.Chem_121_699 |
| Author(s) : Dolezal R , Soukup O , Malinak D , Savedra RML , Marek J , Dolezalova M , Pasdiorova M , Salajkova S , Korabecny J , Honegr J , Ramalho TC , Kuca K |
| Ref : Eur Journal of Medicinal Chemistry , 121 :699 , 2016 |
| Abstract : Dolezal_2016_Eur.J.Med.Chem_121_699 |
| ESTHER : Dolezal_2016_Eur.J.Med.Chem_121_699 |
| PubMedSearch : Dolezal_2016_Eur.J.Med.Chem_121_699 |
| PubMedID: 27341309 |
| Title : Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents - Giacoppo_2015_J.Biomol.Struct.Dyn_33_2048 |
| Author(s) : Giacoppo JO , Franca TCC , Kuca K , da Cunha EFF , Abagyan R , Mancini DT , Ramalho TC |
| Ref : J Biomol Struct Dyn , 33 :2048 , 2015 |
| Abstract : Giacoppo_2015_J.Biomol.Struct.Dyn_33_2048 |
| ESTHER : Giacoppo_2015_J.Biomol.Struct.Dyn_33_2048 |
| PubMedSearch : Giacoppo_2015_J.Biomol.Struct.Dyn_33_2048 |
| PubMedID: 25407587 |
| Title : Computational evidence for the reactivation process of human acetylcholinesterase inhibited by carbamates - Matos_2014_Comb.Chem.High.Throughput.Screen_17_554 |
| Author(s) : Matos KS , da Cunha EFF , Abagyan R , Ramalho TC |
| Ref : Comb Chem High Throughput Screen , 17 :554 , 2014 |
| Abstract : Matos_2014_Comb.Chem.High.Throughput.Screen_17_554 |
| ESTHER : Matos_2014_Comb.Chem.High.Throughput.Screen_17_554 |
| PubMedSearch : Matos_2014_Comb.Chem.High.Throughput.Screen_17_554 |
| PubMedID: 24344993 |
| Title : Chemical warfare: perspectives on reactivating the enzyme acetylcholinesterase inhibited by organophosphates - Giacoppo_2014_Mil.Med.Sci.Lett_83_165 |
| Author(s) : Giacoppo JO , de Lima WE , Kuca K , da Cunha EFF , Franca TCC , Ramalho TC |
| Ref : Military Medical Science Letters , 83 :165 , 2014 |
| Abstract : Giacoppo_2014_Mil.Med.Sci.Lett_83_165 |
| ESTHER : Giacoppo_2014_Mil.Med.Sci.Lett_83_165 |
| PubMedSearch : Giacoppo_2014_Mil.Med.Sci.Lett_83_165 |
| PubMedID: |
| Title : Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM\/MM methods - da Silva Goncalves_2014_J.Biomol.Struct.Dyn_32_301 |
| Author(s) : da Silva Goncalves A , Franca TCC , Caetano MS , Ramalho TC |
| Ref : J Biomol Struct Dyn , 32 :301 , 2014 |
| Abstract : da Silva Goncalves_2014_J.Biomol.Struct.Dyn_32_301 |
| ESTHER : da Silva Goncalves_2014_J.Biomol.Struct.Dyn_32_301 |
| PubMedSearch : da Silva Goncalves_2014_J.Biomol.Struct.Dyn_32_301 |
| PubMedID: 23527625 |
| Title : First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans? - Matos_2012_J.Biomol.Struct.Dyn_30_546 |
| Author(s) : Matos KS , da Cunha EFF , da Silva Goncalves A , Wilter A , Kuca K , Franca TCC , Ramalho TC |
| Ref : J Biomol Struct Dyn , 30 :546 , 2012 |
| Abstract : Matos_2012_J.Biomol.Struct.Dyn_30_546 |
| ESTHER : Matos_2012_J.Biomol.Struct.Dyn_30_546 |
| PubMedSearch : Matos_2012_J.Biomol.Struct.Dyn_30_546 |
| PubMedID: 22731788 |
| Title : Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data - Ramalho_2010_Chem.Biol.Interact_185_73 |
| Author(s) : Ramalho TC , Franca TCC , Renno MN , Guimaraes AP , da Cunha EFF , Kuca K |
| Ref : Chemico-Biological Interactions , 185 :73 , 2010 |
| Abstract : Ramalho_2010_Chem.Biol.Interact_185_73 |
| ESTHER : Ramalho_2010_Chem.Biol.Interact_185_73 |
| PubMedSearch : Ramalho_2010_Chem.Biol.Interact_185_73 |
| PubMedID: 20188081 |