RELATION OF ELECTRONIC STRUCTURES WITH THEIR ANTIMALARIAL ACTIVITIES ON ARTEMISININ DERIVATIVES | Zendy

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RELATION OF ELECTRONIC STRUCTURES WITH THEIR ANTIMALARIAL ACTIVITIES ON ARTEMISININ DERIVATIVES

Author(s) -

Ria Armunanto,

Sri Sudiono

Publication year - 2010

Publication title -

indonesian journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.273

H-Index - 14

eISSN - 2460-1578

pISSN - 1411-9420

DOI - 10.22146/ijc.21856

Subject(s) - chemistry , dipole , quantitative structure–activity relationship , artemisinin , electronic structure , computational chemistry , moment (physics) , atomic charge , malaria , stereochemistry , quantum mechanics , molecule , organic chemistry , plasmodium falciparum , physics , immunology , biology

Relation of electronic structures with their anti malaria activities on artemisinin derivatives was evaluated by means of quantitative structure activity relationship (QSAR) method. To describe electronic structures, atomic charges and dipol moments calculated by quantum mechanics on PM3 semiempirical level. A linear relation between activities and electronic structures was used to construct linear equation models. An equation model showing a good statistically criteria and a realibility of antimalarial activity was chosen to be used to design a compound with new activities against P. facilparum. Results show that 13 equation models were obtained, showing only three models with a good criteria. O2 and C4 atoms were observed for a key role of an improvement of the antimalarial activity.

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