Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study

Sureshkumar, B.; Sheena Mary, Y.; Yohannan Panicker, C.; Suma, S.; Armaković, Stevan; Armaković, Stevan; J. Armaković, Sanja; J. Armaković, Sanja; Van Alsenoy, Christian; Narayana, B.

doi:10.1016/j.arabjc.2017.07.006

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Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study

Published in Arabian Journal of Chemistry • Jul 19, 2017

Authors:

B. Sureshkumar

Y. Sheena Mary

C. Yohannan Panicker

Abstract

In this work we report spectroscopic characterization and reactivity study by density functional theory (DFT) and molecular dynamics (MD) simulations of two quinoline derivatives. Collected computational results for the two new derivatives have been compared with the pristine quinoline in order to i...

Subject

Chemistry

Natural bond orbital

Computational chemistry

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