In silico approach: Prediction of ADMET, molecular docking, and QSPR of secondary metabolites in Mangroves (original) (raw)
Journal of Applied Pharmaceutical Science
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Potential of mangrove derived compounds against dihydrofolate reductase: An in-silico docking study
Journal of Computational Biology and Bioinformatics Research, 2012
Approximately 3 billion people, one half of the world's population, live in at-risk regions for malaria infection leading to about 250 million malaria cases every year and nearly one million deaths. Once the malarial parasite Plasmodium vivax and Plasmodium falciparum enters the red blood cells its growth is inhibited by Proguanil, a prophylactic antimalarial drug which inhibits the enzyme, dihydrofolate reductase leading to the inhibition of the growth of malarial parasites. Considering the side effects of the antimalarial drugs, the present study was undertaken to substantiate the inhibition potential of mangrove-derived compounds against the receptor protein dihydrofolate reductase. Docking studies by using Argus lab software revealed that among nine mangrove-derived compounds five compounds namely stigmasterol, triterpenoid, tretinoin, pyrethrin and rubrolide-N showed good docking energy score of-14.2239, 12.4725,-11.689,-11.1828 and-10.884 Kcal/mol, respectively against dihydrofolate reductase.
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