ImmtorLig_DB: repertoire of virtually screened small molecules against immune receptors to bolster host immunity

Scientific Reports
Deepyan ChatterjeeJaved N Agrewala

Abstract

Host directed therapies to boost immunity against infection are gaining considerable impetus following 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. ...Continue Reading

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Citations

Dec 5, 2020·Biomolecules·Abraham Espinoza-CulupúMonamaris Marques Borges

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Methods Mentioned

BETA
X-ray

Software Mentioned

Modeller
HOMCOS
PyMol
SILICOS
PubChem
DOCK Blaster
CPH
Apache HTTP
CASTp ( Computed Atlas of Surface Topography
ESOL

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