In silico modelling of thiazolidine derivatives with antioxidant potency: Models quantify the degree of contribution of molecular fragments towards the free radical scavenging ability
| Autor: | Achintya Saha, Ashis Nandy, Indrani Adhikari, Biplab De, Binoy Behari Goswami |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Quantitative structure–activity relationship
Antioxidant Abstract design 010405 organic chemistry In silico medicine.medical_treatment Organic Chemistry Thiazolidine Computational biology Antioxidant potential 010402 general chemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound Molecular Databases chemistry Biochemistry medicine Pharmacophore Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 1138:17-26 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2017.02.093 |
| Popis: | Design and development of antioxidant supplements constitute an essential aspect of research in order to derive molecules that would help to combat the free radical invasion to the human body and curb oxidative stress related diseases. The present work deals with the development of in silico models for a series of thiazolidine derivatives having antioxidant potential. The objective of the work is to obtain models that would help to design new thazolidine derivatives based on substituent modification and thereby predict their activity profile. The QSAR model thus developed helps in quantification of the extent of contribution of the various molecular fragments towards the activity of the molecules, while the 3D pharmacophore model provides a brief idea of the essential molecular features that help the molecules to interact with the neighbouring free radicals. Both the models have been extensively validated which ensures their predictive ability as well the potential to search molecular databases for selection of thiazolidine derivatives with potent antioxidant activity. The models can thus be utilised effectively for database searching with the aim to isolate active antioxidants belonging to the thiazolidine group. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect