Quantitative Structure-Activity Relationships of the Antimalarial Agent Artemisinin and some of its Derivatives - A DFT Approach.

Quantitative Structure-Activity Relationships of the Antimalarial Agent Artemisinin and some of its Derivatives - A DFT Approach.
Comb Chem High Throughput Screen. 2013 Apr 10;
Authors: Rajkhowa S, Hussain I, Hazarika KK, Deka RC
Abstract
Artemisinin form the most important class of antimalarial agents currently available, and is a unique sesquiterpene peroxide occurring as a constituent of Artemisia annua. Artemisinin is effectively used in the treatment of drug-resistant Plasmodium falciparum and because of its rapid clearance of cerebral malaria, many clinically useful semisynthetic drugs for severe and complicated malaria have been developed. However, one of the major disadvantages of using artemisinins is their poor solubility either in oil or water and therefore, in order to overcome this difficulty many derivatives of artemisinin were prepared. A comparative study on the chemical reactivity of artemisinin and some of its derivatives are performed using density functional theory (DFT) calculations. DFT based global and local reactivity descriptors, such as hardness, chemical potential, electrophilicity index, Fukui function, and local philicity calculated at the optimized geometries are used to investigate the usefulness of these descriptors for understanding the reactive nature and reactive sites of the molecules. Multiple regression analysis is applied to build up a quantitative structure-activity relationship (QSAR) model based on the...

Source: Combinatorial Chemistry and High Throughput Screening - April 10, 2013 Category: Chemistry Authors: Rajkhowa S, Hussain I, Hazarika KK, Deka RC Tags: Comb Chem High Throughput Screen Source Type: research