101
Table 4.5 (continued)
Organism
Disease
Methods applied for
analysis
Outcome
Reference
Haemophilus
ducreyi
Chancroid
orthoMCL software;
GIPSy; BLASTp;
SurfG+; SignalP and
Trans- membrane
Helix prediction
server; InterProScan;
MHOLline tool;
DEG; Autodock vina;
OpenBabel; Chimera;
PoseView; KEGG;
3 drug targets
harboured by
pathogenicity
islands
de Sarom
et al. (2018)
Treponema
pallidum
Syphilis
orthoMCL software;
MHOLline tool;
DEG; Molegro Virtual
Docker; KEEG
GIPSy; BLASTp;
SurfG+
Identified six drug
targets
Kumar
Jaiswal
et al. (2017)
Plasmodium
falciparum
Malaria
MODELLER;
I-TASSER; PyMOL;
MolProbity; YASARA
Minimization Server;
PubChem; PRODRG
server; Autodock
Vina; MGLTools;
AMBER Score
Identified a
compound, B02
that inhibited a
drug-sensitive P.
falciparum strain
and multidrugresistant parasite
Vydyam
et al. (2019)
Toxoplasma gondii Toxoplasmosis Gaussian 09 software;
SWISS-Model web
server; UCSF
Chimera 1.12;
ProFunc web server;
AutoDock Tools
v1.5.6; BIOVIA
Discovery Studio
Visualizer
v16.1.0.15350; UCSF
Chimera v1.12;
MCPB.py; Gaussian
09; Particle Mesh
Ewald method;
SHAKE algorithm;
AMBER16;
AmberTools18 and
self-written software
Compounds from
the
thiazolidinedione
core have a
preference for
protein kinases of
T. gondii, being
promising
compounds for
anti-toxoplasmosis
activity
Molina
et al. (2018)
4 In Silico Approaches for Prioritizing Drug Targets in Pathogens