Your browser doesn't support javascript.
Evaluation of anti-cancer and anti-covid-19 properties of cationic pentapeptide Glu-Gln-Arg-Pro-Arg, from rice bran protein and its d-isomer analogs through molecular docking simulations.
Gasymov, Oktay K; Celik, Sefa; Agaeva, Gulshen; Akyuz, Sevim; Kecel-Gunduz, Serda; Qocayev, Niftali M; Ozel, Aysen E; Agaeva, Ulker; Bakhishova, Matanat; Aliyev, Jamil A.
  • Gasymov OK; Laboratory of Structure, Dynamics and Functions of Biomolecules, Institute of Biophysics of ANAS, 117 Z. Khalilov, Baku, AZ1171, Azerbaijan. Electronic address: oktaygasimov@gmail.com.
  • Celik S; Physics Department, Science Faculty, Istanbul University, Vezneciler, 34134, Istanbul, Turkey.
  • Agaeva G; Department of Biophysics, Institute for Physical Problems, Baku State University, Z.Khalilov, 23, Baku, AZ1148, Azerbaijan.
  • Akyuz S; Physics Department, Science and Letters Faculty, Istanbul Kultur University, Atakoy Campus, Bakirkoy 34156, Istanbul, Turkey.
  • Kecel-Gunduz S; Physics Department, Science Faculty, Istanbul University, Vezneciler, 34134, Istanbul, Turkey.
  • Qocayev NM; Department of Physics, Baku State University, Z.Khalilov, 23, Baku, AZ1148, Azerbaijan.
  • Ozel AE; Physics Department, Science Faculty, Istanbul University, Vezneciler, 34134, Istanbul, Turkey.
  • Agaeva U; Department of Biophysics, Institute for Physical Problems, Baku State University, Z.Khalilov, 23, Baku, AZ1148, Azerbaijan.
  • Bakhishova M; Laboratory of Structure, Dynamics and Functions of Biomolecules, Institute of Biophysics of ANAS, 117 Z. Khalilov, Baku, AZ1171, Azerbaijan.
  • Aliyev JA; National Center of Oncology, Azerbaijan Republic Ministry of Health, H.Zardabi, 79B, Baku, AZ1012, Azerbaijan.
J Mol Graph Model ; 108: 107999, 2021 11.
Artigo em Inglês | MEDLINE | ID: covidwho-1330984
ABSTRACT
Bioactive peptides derived from food proteins are becoming increasingly popular due to the growing awareness of their health-promoting properties. The structure and mechanism of anti-cancer action of pentapeptide Glu-Gln-Arg-Pro-Arg (EQRPR) derived from a rice bran protein are not known. Theoretical and experimental methods were employed to fill this gap. The conformation analysis of the EQRPR pentapeptide was performed first and the obtained lowest energy conformer was optimized. The experimental structural data obtained by FTIR and CD spectroscopies agree well with the theoretical results. d-isomer introduced one-by-one to each position and all D-isomers of the peptide were also examined for its possible anti-proteolytic and activity enhancement properties. The molecular docking revealed avid binding of the pentapeptide to the integrins α5ß1 and αIIbß3, with Kd values of 90 nM and 180 nM, respectively. Moreover, the EQRPR and its D-isomers showed strong binding affinities to apo- and holo-forms of Mpro, spike glycoprotein, ACE2, and dACE2. The predicted results indicate that the pentapeptide may significantly inhibit SARS-CoV-2 infection. Thus, the peptide has the potential to be the leading molecule in the drug discovery process as having multifunctional with diverse biological activities.
Assuntos
Palavras-chave

Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Tipo de documento: Artigo Assunto principal: Oryza / COVID-19 Tipo de estudo: Estudo prognóstico Idioma: Inglês Revista: J Mol Graph Model Aspecto clínico: Predição / Prognóstico Ano de publicação: 2021

Similares

MEDLINE

...
LILACS

LIS


Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Tipo de documento: Artigo Assunto principal: Oryza / COVID-19 Tipo de estudo: Estudo prognóstico Idioma: Inglês Revista: J Mol Graph Model Aspecto clínico: Predição / Prognóstico Ano de publicação: 2021
...