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De novo design of bioactive phenol and chromone derivatives for inhibitors of Spike glycoprotein of SARS-CoV-2 in silico.
Lima, Joan Petrus Oliveira; da Fonseca, Aluísio Marques; Marinho, Gabrielle Silva; da Rocha, Matheus Nunes; Marinho, Emanuelle Machado; Dos Santos, Helcio Silva; Freire, Rafael Melo; Marinho, Emmanuel Silva; de Lima-Neto, Pedro; Fechine, Pierre Basílio Almeida.
Affiliation
  • Lima JPO; Advanced Materials Chemistry Group (GQMat)-Department of Analytical Chemistry and Physical Chemistry, Federal University of Ceará, Campus Pici, Fortaleza, Ceará 60455-970 Brazil.
  • da Fonseca AM; Mestrado Acadêmico em Sociobiodiversidades e Tecnologias Sustentáveis-MASTS, Instituto de Engenharias e Desenvolvimento Sustentável, Universidade da Integração Internacional da Lusofonia Afro-Brasileira, Acarape, CE 62785-000 Brazil.
  • Marinho GS; Faculdade de Filosofia Dom Aureliano Matos-FAFIDAM, Universidade Estadual do Ceará, Centro, Limoeiro do Norte, CE 62930-000 Brazil.
  • da Rocha MN; Faculdade de Filosofia Dom Aureliano Matos-FAFIDAM, Universidade Estadual do Ceará, Centro, Limoeiro do Norte, CE 62930-000 Brazil.
  • Marinho EM; Advanced Materials Chemistry Group (GQMat)-Department of Analytical Chemistry and Physical Chemistry, Federal University of Ceará, Campus Pici, Fortaleza, Ceará 60455-970 Brazil.
  • Dos Santos HS; Departamento de Quimica, Universidade Vale do Acarau, Sobral, CE Brazil.
  • Freire RM; Universidad Central de Chile, 8330601 Santiago, Chile.
  • Marinho ES; Faculdade de Filosofia Dom Aureliano Matos-FAFIDAM, Universidade Estadual do Ceará, Centro, Limoeiro do Norte, CE 62930-000 Brazil.
  • de Lima-Neto P; Advanced Materials Chemistry Group (GQMat)-Department of Analytical Chemistry and Physical Chemistry, Federal University of Ceará, Campus Pici, Fortaleza, Ceará 60455-970 Brazil.
  • Fechine PBA; Advanced Materials Chemistry Group (GQMat)-Department of Analytical Chemistry and Physical Chemistry, Federal University of Ceará, Campus Pici, Fortaleza, Ceará 60455-970 Brazil.
3 Biotech ; 13(9): 301, 2023 Sep.
Article in En | MEDLINE | ID: mdl-37588795
This work presents the synthesis of 12 phenol and chromone derivatives, prepared by the analogs, and the possibility of conducting an in silico study of its derivatives as a therapeutic alternative to combat the SARS-CoV-2, pathogen responsible for COVID-19 pandemic, using its S-glycoprotein as a macromolecular target. After the initial screening for the ranking of the products, it was chosen which structure presented the best energy bond with the target. As a result, derivative 4 was submitted to a molecular growth study using artificial intelligence, where 8436 initial structures were obtained that passed through the interaction filters and similarity to the active glycoprotein pocket through the MolAICal computational package. Thus, 557 Hits with active configuration were generated, which is very promising compared to the BLA reference link for inhibiting the biological target. Molecular dynamics also simulated these compounds to verify their stability within the active protein site to seek new therapeutic propositions to fight against the pandemic. The Hit 48 and 250 are the most active compounds against SARS-CoV-2. In summary, the results show that the Hit 250 would be more active than the natural compound, which could be further developed for further testing against SARS-CoV-2. The study employs the de novo approach to design new drugs, combining artificial intelligence and molecular dynamics simulations to create efficient molecular structures. This research aims to contribute to the development of effective therapeutic strategies against the pandemic.
Key words

Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: 3 Biotech Year: 2023 Document type: Article Country of publication: Germany

Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: 3 Biotech Year: 2023 Document type: Article Country of publication: Germany