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Molecular modeling, structure activity relationship and immunomodulatory properties of some lupeol derivatives |
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| Authors: | Mohsen Shahlaei Syed Mustafa Ghanadian Abdul Majid Ayatollahi M. Ahmed Mesaik Omer Mohamed Abdalla Suleiman Afsharypour Mohammed Rabbani |
| Affiliation: | 1. Department of Medicinal Chemistry, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Islamic Republic of Iran 2. Isfahan Pharmaceutical Sciences Research Center, Isfahan University of Medical Sciences, Isfahan, Islamic Republic of Iran 3. Phytochemistry Research Center, Shahid Beheshti University of Medical Sciences, Tehran, Islamic Republic of Iran 4. Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan 5. Faculty of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Islamic Republic of Iran |
| Abstract: | 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. |
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