Fullerene Derivatives of Nucleoside HIV Reverse Transcriptase Inhibitors-In Silico Activity Prediction

Autor:	Aleksander P. Mazurek, Katarzyna Wiktorska, Przemyslaw Taciak, Adam Stasiulewicz, Tomasz Pieńko, Aleksandra Dąbrowska, Zdzisław Chilmonczyk
Rok vydání:	2018
Předmět:	0301 basic medicine drug design In silico Human immunodeficiency virus (HIV) Quantitative Structure-Activity Relationship 010402 general chemistry medicine.disease_cause 01 natural sciences Antiviral Agents Catalysis Article Nucleoside Reverse Transcriptase Inhibitor Inorganic Chemistry lcsh:Chemistry 03 medical and health sciences Drug Discovery reverse transcriptase medicine Physical and Theoretical Chemistry Binding site Enzyme Inhibitors Molecular Biology lcsh:QH301-705.5 Spectroscopy Fullerene derivatives biology Chemistry Organic Chemistry Active site HIV fullerenes General Medicine molecular docking Reverse transcriptase HIV Reverse Transcriptase 0104 chemical sciences Computer Science Applications Molecular Docking Simulation 030104 developmental biology Biochemistry lcsh:Biology (General) lcsh:QD1-999 NRTI biology.protein Nucleoside Protein Binding
Zdroj:	International Journal of Molecular Sciences Volume 19 Issue 10 International Journal of Molecular Sciences, Vol 19, Iss 10, p 3231 (2018)
ISSN:	1422-0067
Popis:	Here we present new derivatives of nucleoside reverse transcriptase inhibitors with a C20 fullerene. The computational chemistry methods used in this study evaluate affinity of designed compounds towards the HIV-1 reverse transcriptase (RT) binding site and select the most active ones. The best of the designed compounds have superior or similar affinity to RT active site in comparison to most active test compounds, including drugs used in anti-HIV therapy.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::efeb59527371e66bd85493681479ffcb https://pubmed.ncbi.nlm.nih.gov/30347655 Zobrazit plný text záznamu