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

• Published in: Medicinal chemistry research Vol. 22; no. 4; pp. 1795 - 1803
• Main Authors: Shahlaei, Mohsen, Ghanadian, Syed Mustafa, Ayatollahi, Abdul Majid, Mesaik, M. Ahmed, Abdalla, Omer Mohamed, Afsharypour, Suleiman, Rabbani, Mohammed
• Format: Journal Article
• Language: English
• Published: New York Springer-Verlag 01-04-2013
• Subjects: Biochemistry; Biomedical and Life Sciences; Biomedicine; Cell Biology; Original Research; Pharmacology/Toxicology; Natural product; Structure activity relationship; Drug design; Molecular modeling; Biologic screening
• ISSN: 1054-2523; 1554-8120
• DOI: 10.1007/s00044-012-0183-y

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.