In silico дослідження взаємодії гетероциклічних основ з пептидними групами білків: пофрагментний підхід

• Date: 2021
• Author Affiliations: Yevheniia S. Velihina — V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the NAS of Ukraine, 1 Murmanska St., Kyiv, 02094, Ukraine; O.O. Bogomolets National Medical University, 13 Shevchenko Blvd., Kyiv, 01601, Ukraine; Nataliya V. Obernikhina — V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the NAS of Ukraine, 1 Murmanska St., Kyiv, 02094, Ukraine; O.O. Bogomolets National Medical University, 13 Shevchenko Blvd., Kyiv, 01601, Ukraine; Stepan G. Pilyo — V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the NAS of Ukraine, 1 Murmanska St., Kyiv, 02094, Ukraine; O.O. Bogomolets National Medical University, 13 Shevchenko Blvd., Kyiv, 01601, Ukraine; Maryna V. Kachaeva — V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the NAS of Ukraine, 1 Murmanska St., Kyiv, 02094, Ukraine; O.O. Bogomolets National Medical University, 13 Shevchenko Blvd., Kyiv, 01601, Ukraine; Oleksiy D. Kachkovsky — V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the NAS of Ukraine, 1 Murmanska St., Kyiv, 02094, Ukraine; O.O. Bogomolets National Medical University, 13 Shevchenko Blvd., Kyiv, 01601, Ukraine
• Keywords: keywords
• Main Authors: Velihina, Yevheniia S., Obernikhina, Nataliya V., Pilyo, Stepan G., Kachaeva, Maryna V., Kachkovsky, Oleksiy D.
• Format: Article
• Language: English
• Published: V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine 2021
• Subjects: підхід «фрагмент до фрагмента»; пептидні зв’язки; афінність зв’язування; комплекс [Фармакофор-Біомолекула]; п-стекінгова взаємодія; водневі зв’язки
• Online Access: https://bioorganica.com.ua/index.php/journal/article/view/46
• Journal Title: Ukrainica Bioorganica Acta

The binding affinity of model peptide moieties (Pept) and heterocyclic bases involving 1,3-oxazoles that are condensed with pyridine and pyrimidine as pharmacophores (Pharm) was investigated in silico and analyzed within the “fragment-to-fragment” approach. The anellation of the heterocyclic rings i...