Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functions
Saved in:
| Main Authors: | , , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society
2024-12-01
|
| Series: | ACS Omega |
| Online Access: | https://doi.org/10.1021/acsomega.4c08439 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1846110345981067264 |
|---|---|
| author | Raoni A. de Souza Natalia Díaz Luis G. Fuentes Adriano Pimenta Ronaldo A. P. Nagem Carlos Chávez-Olórtegui Francisco S. Schneider Franck Molina Eladio F. Sanchez Dimas Suárez Rafaela S. Ferreira |
| author_facet | Raoni A. de Souza Natalia Díaz Luis G. Fuentes Adriano Pimenta Ronaldo A. P. Nagem Carlos Chávez-Olórtegui Francisco S. Schneider Franck Molina Eladio F. Sanchez Dimas Suárez Rafaela S. Ferreira |
| author_sort | Raoni A. de Souza |
| collection | DOAJ |
| format | Article |
| id | doaj-art-b696039bbeda4d65baad05a4f78ee9de |
| institution | Kabale University |
| issn | 2470-1343 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | American Chemical Society |
| record_format | Article |
| series | ACS Omega |
| spelling | doaj-art-b696039bbeda4d65baad05a4f78ee9de2024-12-24T08:59:28ZengAmerican Chemical SocietyACS Omega2470-13432024-12-01951505995062110.1021/acsomega.4c08439Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring FunctionsRaoni A. de Souza0Natalia Díaz1Luis G. Fuentes2Adriano Pimenta3Ronaldo A. P. Nagem4Carlos Chávez-Olórtegui5Francisco S. Schneider6Franck Molina7Eladio F. Sanchez8Dimas Suárez9Rafaela S. Ferreira10Rua Conde Pereira Carneiro 80, Dept. de Pesquisa e Desenvolvimento, Fundação Ezequiel Dias, Belo Horizonte, Minas Gerais, BrazilAvda Julián Clavería 8, Dept. de Química Física y Analítica, Universidad de Oviedo, Oviedo, Asturias, SpainCarretera Sacramento s/n, Dept. de Química y Física, Universidad de Almería, Almería, Andalucía, SpainAvenida Antônio Carlos 6627, Dept. De Bioquímica e Imunologia, Universidade Federal de Minas Gerais, Belo Horizonte, Minas Gerais, BrazilAvenida Antônio Carlos 6627, Dept. De Bioquímica e Imunologia, Universidade Federal de Minas Gerais, Belo Horizonte, Minas Gerais, BrazilAvenida Antônio Carlos 6627, Dept. De Bioquímica e Imunologia, Universidade Federal de Minas Gerais, Belo Horizonte, Minas Gerais, Brazil1682, Rue de la Valsière, Sys2Diag (UMR9005 CNRS − ALCEN), Cap Delta, Montpellier, Occitanie, France1682, Rue de la Valsière, Sys2Diag (UMR9005 CNRS − ALCEN), Cap Delta, Montpellier, Occitanie, FranceRua Conde Pereira Carneiro 80, Dept. de Pesquisa e Desenvolvimento, Fundação Ezequiel Dias, Belo Horizonte, Minas Gerais, BrazilAvda Julián Clavería 8, Dept. de Química Física y Analítica, Universidad de Oviedo, Oviedo, Asturias, SpainAvenida Antônio Carlos 6627, Dept. De Bioquímica e Imunologia, Universidade Federal de Minas Gerais, Belo Horizonte, Minas Gerais, Brazilhttps://doi.org/10.1021/acsomega.4c08439 |
| spellingShingle | Raoni A. de Souza Natalia Díaz Luis G. Fuentes Adriano Pimenta Ronaldo A. P. Nagem Carlos Chávez-Olórtegui Francisco S. Schneider Franck Molina Eladio F. Sanchez Dimas Suárez Rafaela S. Ferreira Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functions ACS Omega |
| title | Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functions |
| title_full | Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functions |
| title_fullStr | Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functions |
| title_full_unstemmed | Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functions |
| title_short | Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functions |
| title_sort | assessing the interactions between snake venom metalloproteinases and hydroxamate inhibitors using kinetic and itc assays molecular dynamics simulations and mm pbsa based scoring functions |
| url | https://doi.org/10.1021/acsomega.4c08439 |
| work_keys_str_mv | AT raoniadesouza assessingtheinteractionsbetweensnakevenommetalloproteinasesandhydroxamateinhibitorsusingkineticanditcassaysmoleculardynamicssimulationsandmmpbsabasedscoringfunctions AT nataliadiaz assessingtheinteractionsbetweensnakevenommetalloproteinasesandhydroxamateinhibitorsusingkineticanditcassaysmoleculardynamicssimulationsandmmpbsabasedscoringfunctions AT luisgfuentes assessingtheinteractionsbetweensnakevenommetalloproteinasesandhydroxamateinhibitorsusingkineticanditcassaysmoleculardynamicssimulationsandmmpbsabasedscoringfunctions AT adrianopimenta assessingtheinteractionsbetweensnakevenommetalloproteinasesandhydroxamateinhibitorsusingkineticanditcassaysmoleculardynamicssimulationsandmmpbsabasedscoringfunctions AT ronaldoapnagem assessingtheinteractionsbetweensnakevenommetalloproteinasesandhydroxamateinhibitorsusingkineticanditcassaysmoleculardynamicssimulationsandmmpbsabasedscoringfunctions AT carloschavezolortegui assessingtheinteractionsbetweensnakevenommetalloproteinasesandhydroxamateinhibitorsusingkineticanditcassaysmoleculardynamicssimulationsandmmpbsabasedscoringfunctions AT franciscosschneider assessingtheinteractionsbetweensnakevenommetalloproteinasesandhydroxamateinhibitorsusingkineticanditcassaysmoleculardynamicssimulationsandmmpbsabasedscoringfunctions AT franckmolina assessingtheinteractionsbetweensnakevenommetalloproteinasesandhydroxamateinhibitorsusingkineticanditcassaysmoleculardynamicssimulationsandmmpbsabasedscoringfunctions AT eladiofsanchez assessingtheinteractionsbetweensnakevenommetalloproteinasesandhydroxamateinhibitorsusingkineticanditcassaysmoleculardynamicssimulationsandmmpbsabasedscoringfunctions AT dimassuarez assessingtheinteractionsbetweensnakevenommetalloproteinasesandhydroxamateinhibitorsusingkineticanditcassaysmoleculardynamicssimulationsandmmpbsabasedscoringfunctions AT rafaelasferreira assessingtheinteractionsbetweensnakevenommetalloproteinasesandhydroxamateinhibitorsusingkineticanditcassaysmoleculardynamicssimulationsandmmpbsabasedscoringfunctions |