Abstract
To design a new therapeutic agent for Hematopoietic Prostaglandin D2 synthase (hPGDS), a set of 60 molecules with different molecular scaffolds were (range of pIC50 values are from 8.301 to 3.932) considered to create a pharmacophore model. Further, identification of potential hPGDS inhibitors were carried out by using virtual screening with different databases (from 15,74,182 molecules). The molecular screening was performed by using different sequential methods right from Pharmacophore based virtual screening, molecular docking, MM-GBSA studies and ADME property analysis. Based on the molecular screening and visual data analysis, 4 molecules were further subjected to molecular dynamics (MD) simulation study. Outcomes of the present study conclude with a new proposed molecule. Molecule SP1 show a good range of interaction with human hPGDS enzyme in comparison to the marketed compounds i.e., HQL-79, TFC-007, HPGDS inhibitor I and TAS-204.
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