Abstract:
the observation that use of antibiotics has become a continuous source for the emergence of drug
resistant strains of pathogens. Receptors expressed by the cells of immune system play a cardinal role
in initiating sequence of events necessary to ameliorate many morbid conditions. Although, ligands
for the immune receptors are available; but their use is limited due to complex structure, synthesis and
cost-effectiveness. Virtual screening (VS) is an integral part of chemoinformatics and computer-aided
drug design (CADD) and aims to streamline the process of drug discovery. ImmtorLig_DB is a repertoire
of 5000 novel small molecules, screened from ZINC database and ranked using structure based virtual
screening (SBVS) against 25 immune receptors which play a pivotal role in defending and initiating
the activation of immune system. Consequently, in the current study, small molecules were screened
by docking on the essential domains present on the receptors expressed by cells of immune system.
The screened molecules exhibited efficacious binding to immune receptors, and indicated a possibility
of discovering novel small molecules. Other features of ImmtorLig_DB include information about
availability, clustering analysis, and estimation of absorption, distribution, metabolism, and excretion
(ADME) properties of the screened small molecules. Structural comparisons indicate that predicted
small molecules may be considered novel. Further, this repertoire is available via a searchable graphical
user interface (GUI) through http://bioinfo.imtech.res.in/bvs/immtor/.
