2D-QSAR Assisted Design, and Molecular Docking of Novel Indole Derivates as Anti-Cancer Agents

CADD is an important aspect of the any currently employed drug discovery process for a medicinal chemist. In the current study, research was initiated with a two dimensional Quantitative Structural Activity Relationship (QSAR) model generation through previously synthesized compounds. The 2-D QSAR m...

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Bibliographic Details
Published in:Oriental journal of chemistry 2024-10, Vol.40 (5), p.1440-1448
Main Authors: Rana, Meenakshi, Ghosh, Niladry Sekhar, Kumar, Dharmendra, Singh, Ranjit, Monga, Jyoti
Format: Article
Language:English
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Summary:CADD is an important aspect of the any currently employed drug discovery process for a medicinal chemist. In the current study, research was initiated with a two dimensional Quantitative Structural Activity Relationship (QSAR) model generation through previously synthesized compounds. The 2-D QSAR model generated is then engaged for the predicting of the activity of our proposed compounds to be synthesized. This ligand-based approach of computer aided drug designing (CADD) is complimented further with the molecular docking simulations. Molecular docking of our proposed compounds was done to study the interaction of these compounds with the target protein i.e. tyrosine kinase receptor. Almost all the compounds showed significant results. Among them the most potent compound is SSIV which has -11.8 K/Cal/Mole.
ISSN:0970-020X
2231-5039
DOI:10.13005/ojc/400527