Work

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

Year: 2024

Type: article

Abstract: 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.

Source: Oriental Journal Of Chemistry

DOI: 10.13005/ojc/400527

Authors: Meenakshi Rana, Niladry Sekhar Ghosh, Dharmendra Kumar, Ranjit Singh, Jyoti Monga

Institutions: Shobhit University, Assam Down Town University, Gopal Narayan Singh University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: diamond

OpenAlex ID: W4404208107