What is it about?
The creation & development of novel chemical entities is made possible by several computer-aided drug design (CAAD) techniques. The ability to visualize the binding process of ligands to targets & predict the important binding pocket sites & affinities of ligands to their target macromolecules is made possible by structure-based drug design (SBDD) & understanding of in silico methodologies.
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Why is it important?
The goal of the current investigation was to find novel 2-chloroqunoline-3-carboxamide derivatives that target the Ephrin B4 (EphB4) receptor to treat cancer.
Perspectives
The increase in binding energy & the quantity of H-bonds created by novel derivatives with interactions at distances below 3.40A0 provide a helpful starting point for formulating and synthesizing compounds that are most suitable for additional research. The application of the 2-chloroqunoline-3-carboxamide moiety as a potential new cancer treatment candidate is supported by its pharmacokinetics & toxicological profile, which may aid medicinal chemist in conducting more in-depth in vitro, in vivo chemical, & pharmacological studies.
Dr. Ganesh Shankar Mhaske
IVM’s Krishnarao Bhegade Institute of Pharmaceutical Education and Research, Talegaon Dabhade, Pune, Maharashtra, India
Read the Original
This page is a summary of: Computational Molecular Docking and In-Silico, ADMET Prediction Studies of
Quinoline Derivatives as EPHB4 Inhibitor, Current Indian Science, March 2024, Bentham Science Publishers,
DOI: 10.2174/012210299x265033240116113623.
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