Phthalate acid esters corrected with the summation of relative difference method in the construction of multispectral activity pharmacophore models and its application in molecular modifications

Abstract

The phthalate acid esters were modified by multispectral activity pharmacophore model corrected with the summation of relative difference method to obtain phthalate derivatives with environmentally friendly and took into account Raman, infrared and ultraviolet multispectral activity. The multispectral enhancement mechanism of phthalate derivatives was studied by three-dimensional imaging showing the enhancement of the multispectral activity of the derivatives is related to the spatial overlap between the pharmacophore models. The findings provide a new theoretical calculation method for the joint evaluation of compounds multi-activity and provide theoretical support for the development of technology to enhance spectrum detection for phthalate acid esters.

Keywords:

• Molecular modification
• multispectral activity
• pharmacophore model
• phthalate acid esters
• summation of relative difference method

Correction Statement

This article has been republished with minor changes. These changes do not impact the academic content of the article.

Acknowledgment

The authors thank American Journal Experts (AJE) for English language editing.

Additional information

Funding

The present work was financially supported by Key Projects in the National Science & Technology Pillar Program in the Eleventh Five-Year Plan Period [2008BAC43B01]; the Fundamental Research Funds for the Central Universities [2017XS058].