Stacking Interactions of Heterocyclic Drug Fragments with Protein Amide Backbones
نویسندگان
چکیده
منابع مشابه
Stacking interactions in denaturation of DNA fragments.
A mesoscopic model for heterogeneous DNA denaturation is developed in the framework of the path integral formalism. The base pair stretchings are treated as one-dimensional, time-dependent paths contributing to the partition function. The size of the paths ensemble, which measures the degree of cooperativity of the system, is computed versus temperature consistently with the model potential phy...
متن کاملReconstruction of Protein Backbones from the BriX Collection of Canonical Protein Fragments
As modeling of changes in backbone conformation still lacks a computationally efficient solution, we developed a discretisation of the conformational states accessible to the protein backbone similar to the successful rotamer approach in side chains. The BriX fragment database, consisting of fragments from 4 to 14 residues long, was realized through identification of recurrent backbone fragment...
متن کاملThe Role of Stacking Interactions in Complexes of Proteins with Adenine and Guanine Fragments of Ligands
T. V. Pyrkov , D. V. Pyrkova, E. D. Balitskaya, and R. G. Efremov 1 Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, ul. Miklukho‐Maklaya 16/10, Moscow, 117997, Russia. 2 Moscow Institute of Physics and Technology (State University), Institutskii per., 9, Dolgoprudny, Moscow oblast, 141700, Russia. 3 Moscow State University, Moscow, 119991, Russia e‐mail...
متن کاملSingle Domain Antibody Fragments as Drug Surrogates Targeting Protein–Protein Interactions inside Cells
Many human diseases are caused by mutant or abnormal protein functions that are largely confined to the inside of cells, rather than being displayed on the abnormal cell surface. Furthermore, many of the functional consequences of aberrant proteins, such as in cancer cells, are due to protein–protein interactions (PPIs). Developing reagents that can specifically interfere with PPI is an importa...
متن کاملPersonalizing protein–drug interactions*
The development of new drugs today is a hugely expensive process, with estimated costs of up to $1 billion to take a drug through to market. However, despite this seemingly massive expenditure, statistics show that the great majority of prescription drugs on the market today are only effective for around 40 % of the patients to whom they are administered. Worse still, recently there have been a...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: ChemMedChem
سال: 2018
ISSN: 1860-7179,1860-7187
DOI: 10.1002/cmdc.201700721