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

Mohsen Shahlaei, Syed Mustafa Ghanadian, Abdul Majid Ayatollahi, Osman Mesaik Mohammed Ahmed Hassan, Omer Mohamed Abdalla, Suleiman Afsharypour, Mohammed Rabbani

Research output: Contribution to journalArticle

10 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)1795-1803
Number of pages9
JournalMedicinal Chemistry Research
Volume22
Issue number4
DOIs
Publication statusPublished - Apr 2013
Externally publishedYes

Fingerprint

Molecular modeling
Structure-Activity Relationship
Immunosuppressive Agents
Molecular Structure
Derivatives
Immune system
Molecular Dynamics Simulation
Pharmaceutical Preparations
Molecular dynamics
Immune System
Computer simulation
Research
lupeol

Keywords

  • Biologic screening
  • Drug design
  • Molecular modeling
  • Natural product
  • Structure activity relationship

ASJC Scopus subject areas

  • Pharmacology, Toxicology and Pharmaceutics(all)
  • Organic Chemistry

Cite this

Shahlaei, M., Ghanadian, S. M., Ayatollahi, A. M., Mohammed Ahmed Hassan, O. M., Abdalla, O. M., Afsharypour, S., & Rabbani, M. (2013). Molecular modeling, structure activity relationship and immunomodulatory properties of some lupeol derivatives. Medicinal Chemistry Research, 22(4), 1795-1803. https://doi.org/10.1007/s00044-012-0183-y

Molecular modeling, structure activity relationship and immunomodulatory properties of some lupeol derivatives. / Shahlaei, Mohsen; Ghanadian, Syed Mustafa; Ayatollahi, Abdul Majid; Mohammed Ahmed Hassan, Osman Mesaik; Abdalla, Omer Mohamed; Afsharypour, Suleiman; Rabbani, Mohammed.

In: Medicinal Chemistry Research, Vol. 22, No. 4, 04.2013, p. 1795-1803.

Research output: Contribution to journalArticle

Shahlaei, M, Ghanadian, SM, Ayatollahi, AM, Mohammed Ahmed Hassan, OM, Abdalla, OM, Afsharypour, S & Rabbani, M 2013, 'Molecular modeling, structure activity relationship and immunomodulatory properties of some lupeol derivatives', Medicinal Chemistry Research, vol. 22, no. 4, pp. 1795-1803. https://doi.org/10.1007/s00044-012-0183-y
Shahlaei M, Ghanadian SM, Ayatollahi AM, Mohammed Ahmed Hassan OM, Abdalla OM, Afsharypour S et al. Molecular modeling, structure activity relationship and immunomodulatory properties of some lupeol derivatives. Medicinal Chemistry Research. 2013 Apr;22(4):1795-1803. https://doi.org/10.1007/s00044-012-0183-y
Shahlaei, Mohsen ; Ghanadian, Syed Mustafa ; Ayatollahi, Abdul Majid ; Mohammed Ahmed Hassan, Osman Mesaik ; Abdalla, Omer Mohamed ; Afsharypour, Suleiman ; Rabbani, Mohammed. / Molecular modeling, structure activity relationship and immunomodulatory properties of some lupeol derivatives. In: Medicinal Chemistry Research. 2013 ; Vol. 22, No. 4. pp. 1795-1803.
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