Molecular modeling, structure activity relationship and immunomodulatory properties of some lupeol derivatives

Autor:	Suleiman Afsharypour, Syed Mustafa Ghanadian, M. Ahmed Mesaik, Omer Mohamed Abdalla, Mohammed Rabbani, Mohsen Shahlaei, Abdul Majid Ayatollahi
Rok vydání:	2012
Předmět:	chemistry.chemical_compound Natural product chemistry Molecular model Organic Chemistry Pharmacology toxicology Structure–activity relationship Computational biology General Pharmacology Toxicology and Pharmaceutics Pharmacology Lupeol Preliminary analysis
Zdroj:	Medicinal Chemistry Research. 22:1795-1803
ISSN:	1554-8120 1054-2523
DOI:	10.1007/s00044-012-0183-y
Popis:	Currently, scientists are focused on developing drug-like compounds as an alternative to the available immunosuppressive drugs with less side effects. Therefore, in the current study we tried to generate derivatives of lupeol and investigate their primary effects on the immune system. In the second part, a computational approach, integrating molecular docking, and molecular dynamics simulation was used to assess the likely mechanism of action and the preliminary analysis of the structure activity relationship (SAR). Our goal for this research was to develop an in-depth SAR for the design of future immunosuppressive lupeol analogs with the potential clinical use.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7ec6725029bd7c11b6644c0d70b94f57 https://doi.org/10.1007/s00044-012-0183-y Zobrazit plný text záznamu Full text from SpringerLink