Quantum similarity studies on the antimalarial agent Artemisinin

Issue title: II Congress of Theoretical and Computational Physical Chemistry, Choroni, Venezuela, 2008

Guest editors: H. Soscunxy, F. Ruettez and A. Sierraltaz

Article type: Research Article

Authors: Fernández, Álvaro | Rincón, Luis^{; *} | Almeida, Rafael

Affiliations: Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, La Hechicera, Mérida-5101, Venezuela | [x] Centro Nacional de Tecnologia Quimica CNTQ, Complejo Tecnologico Simon Rodriguez CTSR, La Carlota, Caracas, Venezuela | [y] Departamento de Quimica, Facultad Experimental de Ciencias, La Universidad del Zulia LUZ, Maracaibo, Venezuela | [z] Centro de Quimica, Instituto Venezolano de Investigaciones Cientificas IVIC, Caracas, Venezuela

Correspondence: [*] Corresponding author. E-mail: lrincon@ula.ve.

Abstract: In this work, a QSAR analysis of antimalarial activities of a set of 21 ester and ether derivatives of dihydroartemisinin is performed by employing molecular quantum similarity indexes as descriptors. The QSAR model deals with the IC50 biological response of the parasite P. falciparum, and is constructed employing a partial least square method from the quantum similarity results used as molecular descriptors, finding that a satisfactory quantitative model is obtained. A statistical analysis is performed to elucidate the relevant structural features in the biological activity, revealing the importance of the lactol oxygen conformation in dihydroartemisin.

Keywords: QSAR, molecular similarity, malaria, artemisinin

DOI: 10.3233/JCM-2009-0295

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 9, no. 4-6, pp. 207-214, 2009