Proceeding of the 5th (ICAIC) International Conference for Academia and Industry Co-operation & 5th (IMMSEM) International Meeting in Materials Science and Engineering of Maranhão, 5th Gleeble Users Workshop South America

DENSITY FUNCTIONAL THEORY, MOLECULAR DOCKING AND PHARMACOKINETIC PROFILE OF THE BIS(2,2’-BIPYRIDINE)-SILVER NITRATE COMPLEX

Publicado em 17/07/2025 - ISBN: 978-65-272-1574-5

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DOI
10.29327/9786527215745.1160680  
Título do Trabalho
DENSITY FUNCTIONAL THEORY, MOLECULAR DOCKING AND PHARMACOKINETIC PROFILE OF THE BIS(2,2’-BIPYRIDINE)-SILVER NITRATE COMPLEX
Autores
  • Ana Beatriz Nunes Moreira
  • Jad lorena Feitosa Simplicio
  • Jailton Romão Viana
  • Jayson Cabral dos Santos
  • MARINALDO VILAR DE SOUZA JUNIOR
  • João Gomes De Oliveira Neto
  • Mateus Ribeiro Lage
  • Adenilson Oliveira dos Santos
Modalidade
English paper
Área temática
Physics and Chemistry of Materials
Data de Publicação
17/07/2025
País da Publicação
Brasil
Idioma da Publicação
Inglês
Página do Trabalho
https://www.even3.com.br/anais/5th-icaic-immsem/1160680-density-functional-theory-molecular-docking-and-pharmacokinetic-profile-of-the-bis(22-bipyridine)-silver-nitr
ISBN
978-65-272-1574-5
Palavras-Chave
Silver Complex; Density Functional Theory; Molecular Docking; ADME.
Resumo
Theoretical studies on the properties of coordination complexes are fundamental for predicting their structural behavior and potential applications in materials science and biomedicine. In this work, the crystalline complex bis(2,2’-bipyridine)-silver nitrate ([Ag(bpy)2]NO3) was investigated through Density Functional Theory (DFT), molecular docking simulations, and in silico pharmacokinetic profiling (ADME). DFT calculations revealed electrophilicity indices of 5.64 eV in water, indicating favorable electronic characteristics for biological interaction. Molecular docking analyses showed that the complex binds stably to the active sites of bacterial proteins from Haemophilus influenzae and Streptococcus pneumoniae, with binding energies of –6.44 and –5.99 kcal/mol, respectively, and inhibition constants in the range that suggests potential antimicrobial activity. Additionally, the ADME evaluation indicated high gastrointestinal absorption, blood-brain barrierpermeability (BBB), and no inhibition of major cytochrome P450 isoforms. The low topological polar surface area (TPSA = 12.96 Å2) supports its systemic bioavailability. These results highlight the potential of [Ag(bpy)₂]NO3 as a bioactive agent, with promising applications in antimicrobial therapy.
Título do Evento
5th (ICAIC) International Conference for Academia and Industry Co-operation & 5th (IMMSEM) International Meeting in Materials Science and Engineering of Maranhão, 5th Gleeble Users Workshop South America
Cidade do Evento
São Luís
Título dos Anais do Evento
Proceeding of the 5th (ICAIC) International Conference for Academia and Industry Co-operation & 5th (IMMSEM) International Meeting in Materials Science and Engineering of Maranhão, 5th Gleeble Users Workshop South America
Nome da Editora
Even3
Meio de Divulgação
Meio Digital
DOI

Como citar

MOREIRA, Ana Beatriz Nunes et al.. DENSITY FUNCTIONAL THEORY, MOLECULAR DOCKING AND PHARMACOKINETIC PROFILE OF THE BIS(2,2’-BIPYRIDINE)-SILVER NITRATE COMPLEX.. In: Proceeding of the 5th (ICAIC) International Conference for Academia and Industry Co-operation & 5th (IMMSEM) International Meeting in Materials Science and Engineering of Maranhão, 5th Gleeble Users Workshop South America. Anais...São Luís(MA) IFMA Campus Monte Castelo, 2025. Disponível em: https//www.even3.com.br/anais/5th-icaic-immsem/1160680-DENSITY-FUNCTIONAL-THEORY-MOLECULAR-DOCKING-AND-PHARMACOKINETIC-PROFILE-OF-THE-BIS(22-BIPYRIDINE)-SILVER-NITR. Acesso em: 30/08/2025

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