Avalability of complete genome sequences of host Homo sapiens and pathogen Leptospira in public domain, encourages practices of Structure based drug designing in silico against leptospirosis . Database of Drug Targets and docking simulations is an attempt to ensemble informations on putative drug targets, their structural and functional information, molecular dynamics simulations and docking results predicted through in silico approach by our centre.

Kingdom: Monera
Phylum: Spirochaetes
Class : Spirochaetes
Order: Spirochetales
Family: Leptospiracae
Genus: Leptospira

            Through substractive genomic approach and metabolic pathway analysis we identified potential drug targets against Leptospira. Drug targets were identified from genome sequence of four pathogenic species available till date. The drug targets subjected to primary sequence analysis to find homologous sequence and predict probable function based on primary strucuture. ExPASy proteomic server is used for primary sequence analysis and secondary structure prediction. All putative drug target is found not having an experimentally determined 3D structure. Thus the 3D structure of the putative drug targets were predicted using Modeller 9v5.. The structure is optimized using different model optimization techniques available with Modeller, CHARMM in Discovery Studio 2.0 package, AMBER 10, GROMACS etc. The various MD simulation methods avalable in these packages were practised for molecular dynamics simulations to remove bed contacts and increse favorable contacts.Virtual sccrening oflead molecules were done through molecular docking simulations using Ligandfit of DS 2.0, DOCK6.2 and AutoDock 4.0 etc. The lead candidates with its best possible pose is proposed to use for design inhibitors against leptospirosis.

            The potential Drug target and docking simulation database will certainly speed up virtual scrrening of more drug like molecules and docking studies for designing of novel antimicrobial agent to combat severe form of leptospirosis.