期刊名称：Journal of Computer Science & Systems Biology
印刷版ISSN：0974-7230
出版年度：2010
卷号：3
期号：3
页码：070-073
DOI：10.4172/jcsb.1000059
出版社：OMICS Publishing Group
摘要：Malaria is the most important parasitic disease in humans, with transmission occurring in over 100 countries with a population of three billion people. It is caused by protozoan parasites of the genus Plasmodium. These parasites are transmitted from one person to another by the female anopheles mosquito. Proguanil is a prophylactic antimalarial drug, it stops the malaria parasite, Plasmodium falciparum and Plasmodium vivax, from reproducing once it is in the red blood cells. It does this by inhibiting the enzyme, dihydrofolate reductase. The side effects of these drugs make the need for the necessity of new improved drugs Conformational analysis and geometry optimization of Proguanil was performed using Argus Lab & Hex software. When the receptor (DHFR) was docked with the drug Proguanil the energy value obtained was (-6.59) using Argus Lab and (-174.54) using hex. The most feasible position for the drug to interact with the receptor was found to be with analog 2 having energy -9.56 K.cal/mole using Argus Lab and -201.92 K.cal/mole using HEX Tool. So Proguanil Analog 2 sketched using Chemsketch is detected with more signifi cant energy values in both softwares and probable lead molecules. Further from ADME/T properties of the Analogs is also showing the better result than available drug.
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