Structure Activity Relationship (SAR) Analysis
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Structure Activity Relationship (SAR) Analysis

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Overview of SAR Analysis

The earliest study of structure-activity relationship (SAR) speculated the relationship between the structure and activity of physiologically active substances, and then inferred the structure of the active site of the target enzyme and designed a new structure of the active substance. With the development of information technology, at present, the quantitative structure-activity relationship (QSAR) with the computer as an auxiliary tool has become the main direction of structure-activity relationship research. The QSAR has also become one of the important methods for rational drug design.


Fig. 1 Overview of QSAR/QSPR modeling. (Patel, et al. 2014)

Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) is the application of chemical theory calculation methods and various mathematical statistical analysis methods to quantitatively describe and study the relationship between the structure and activity/property of organic objects, and establish a mathematical model of QSAR/QSPR. Once the reliable QSAR/QSPR model is established, it can be used to predict the various properties of the new compound after testing for predictive power. The basic assumption in the QSAR/QSPR study is that the characters or biological activity of a compound can be expressed as a function of the chemical structure. That is, a mathematical model can be used to combine theoretical calculations and statistical analysis to study the quantitative relationship between the structure of a series of compounds and their properties.

Peptides have gained renewed interest as candidate therapeutics. However, to bring them to a broader clinical use, challenges such as the rational optimization of their pharmacological properties remain.

Our Services

Creative Peptides has developed a reliable procedure for SAR analysis of peptides, we can provide global customers with the analysis of peptides based on our excellent technology.

The 3D-QSAR method used by Creative Peptides is more physicochemically meaningful and can indirectly reflect the non-bond interaction characteristics between the peptide and the target. Creative Peptides uses a method of comparative molecular similarity indices analysis (CoMSIA) for peptide analysis, the steps of which include:

  1. Determining the active conformation of a peptide: the optimal conformation of a peptide is obtained by molecular mechanics or quantum chemical procedures.
  2. Molecular superposition: the optimal conformation of the most active compound is used as a template, and the remaining molecules overlap with the corresponding atoms on the template molecular skeleton to minimize the root mean square deviation of the intermolecular overlap.
  3. Calculating interaction energy
  4. Partial least squares analysis
  5. Finally displayed in 3D graphics

1. Patel, H. M., Noolvi, M. N., Sharma, P., Jaiswal, V., Bansal, S., & Lohan, S., et al. (2014). Quantitative structure–activity relationship (qsar) studies as strategic approach in drug discovery. Medicinal Chemistry Research,23(12), 4991-5007.
2. Pripp, A. H., Isaksson, T., Stepaniak, L., Sorhaug, T., & Ardo, Y. (2005). Quantitative structure activity relationship modelling of peptides and proteins as a tool in food science. Trends in Food Science & Technology,16(11), 484-494.
3. Arodola, O. A., & Soliman, M. E. (2017). Quantum mechanics implementation in drug-design workflows: does it really help?. Drug Des Devel Ther, Volume 11, 2551-2564.

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