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

DIR@IMTECH: CSIR-Institute of Microbial Technology

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Title ImmtorLig_DB: repertoire of virtually screened small molecules against immune receptors to bolster host immunity.
 
Creator Chatterjee, Deepyan
Kaur, Gurkirat
Muradia, Shilpa
Singh, Balvinder
Agrewala, J N
 
Subject QR Microbiology
 
Description 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. 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/ .
 
Publisher NPG
 
Date 2019-02-28
 
Type Article
PeerReviewed
 
Relation https://www.nature.com/articles/s41598-018-36179-5
http://crdd.osdd.net/open/2169/
 
Identifier Chatterjee, Deepyan and Kaur, Gurkirat and Muradia, Shilpa and Singh, Balvinder and Agrewala, J N (2019) ImmtorLig_DB: repertoire of virtually screened small molecules against immune receptors to bolster host immunity. Scientific reports, 9 (1). p. 3092. ISSN 2045-2322