A Study of QSAR based on Polynomial Modeling in Matlab

Authors

  • Fatima Sapundzhi South-West University "Neofit Rilski", Blagoevgrad, Bulgaria
  • Tatyana Dzimbova South-West University "Neofit Rilski", Blagoevgrad, Bulgaria Institute of Molecular Biology “Roumen Tsanev” BAS, Sofia, Bulgaria

DOI:

https://doi.org/10.3991/ijoe.v15i15.11566

Keywords:

computer modelling, polynomial fitting, Matlab, molecular docking, optimization functions, QSAR, 3D modelling, opioids

Abstract


Mu-opioid receptor (MOR) is an attractive target for in silico docking experiments. Many potent analgesics currently in use act through the MOR. The main objective of the present work was to find the polynomial function for modelling of the structure-activity relationship of a series of MOR analogues and the results of the molecular docking with MOR (PDBid:4dkl). The relationship of the biological activity of the ligands with the ChemScore function and with the total energy (MolDock function) was modelled with first- to third-degree polynomials and surface fitted method, assessed by least squares method. The finding, established in the paper, suggests that the third order polynomial could be successfully used for modelling of the relationship between the biological effect of the MOR analogues and results from docking procedure. Analysis and comparison of the data from in vitro tests and docking studies could help to understand better the relationship between in vitro biological effects and docking studies and to answer whether the models of the biological macromolecules (in our case MOR) correspond to the real 3D structure.

Author Biography

Fatima Sapundzhi, South-West University "Neofit Rilski", Blagoevgrad, Bulgaria



Department of Communication and Computer Engineering and Technologies, Faculty of Engineering

Downloads

Published

2019-12-17

How to Cite

Sapundzhi, F., & Dzimbova, T. (2019). A Study of QSAR based on Polynomial Modeling in Matlab. International Journal of Online and Biomedical Engineering (iJOE), 15(15), pp. 39–56. https://doi.org/10.3991/ijoe.v15i15.11566

Issue

Section

Papers