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Insilico analyis of potential inhibitors for glutathione S-transferase of Wuchereria Bancroft causing lymphatic filariasis

Author(s): Abhilash M and Uma Maheshwari S

Lymphatic filariasis is caused by the infection with Wuchereria bancrofti, Brugia malayi and B.timori, parasitic filarial nematodes transmitted by mosquito vectors. Currently the drug available for the treatment of filariasis, Diethylcarbamazine (DEC) is effective only against microfilariae. Three dimensional structure of the filarial drug target Glutathione S-transferase of W.bancrofti (wbGST) was retrieved fromthe Protein data bank and used as the biological receptor for macrofilaricidal drug development based on SBDD.Active sites of target protein wbGST were mapped using a computational tool PASS and the binding pockets using program CASTp. Plumbagin, macrofilaricidal lead molecule identified by VCRC was selected as the seed structure for NCI database search. Preliminary database search resulted in 100 hits. The hits from NCI database were docked with 1SFM, the target enzyme using the program Autodock 3.0.5 and from the resulting conformations, top 21 conformations were selected based on their Binding Energy values. The binding energies of the top 21 ligands varies from-8.36 to -6.02Kcal/mol. The physicochemical properties influencing the pharmacokinetic properties of the drug molecules namely log P,molecular volume, polar surface area and hydrogen bond donor/acceptor properties were calculated for the top 21 hits and theirADME violation has been generated fromtheir 2D structures using TSAR 3.3.

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