In silico screening for identification of novel β-1,3-glucan synthase inhibitors using pharmacophore and 3D-QSAR methodologies

dc.contributor.author Meetei, Potshangbam Angamba
dc.contributor.author Rathore, R. S.
dc.contributor.author Prabhu, N. Prakash
dc.contributor.author Vindal, Vaibhav
dc.date.accessioned 2022-03-27T05:18:21Z
dc.date.available 2022-03-27T05:18:21Z
dc.date.issued 2016-12-01
dc.description.abstract The enzyme β-1,3-glucan synthase, which catalyzes the synthesis of β-1,3-glucan, an essential and unique structural component of the fungal cell wall, has been considered as a promising target for the development of less toxic anti-fungal agents. In this study, a robust pharmacophore model was developed and structure activity relationship analysis of 42 pyridazinone derivatives as β-1,3-glucan synthase inhibitors were carried out. A five-point pharmacophore model, consisting of two aromatic rings (R) and three hydrogen bond acceptors (A) was generated. Pharmacophore based 3D-QSAR model was developed for the same reported data sets. The generated 3D-QSAR model yielded a significant correlation coefficient value (R2 = 0.954) along with good predictive power confirmed by the high value of cross-validated correlation coefficient (Q2 = 0.827). Further, the pharmacophore model was employed as a 3D search query to screen small molecules database retrieved from ZINC to select new scaffolds. Finally, ADME studies revealed the pharmacokinetic efficiency of these compounds.
dc.identifier.citation SpringerPlus. v.5(1)
dc.identifier.uri 10.1186/s40064-016-2589-3
dc.identifier.uri http://springerplus.springeropen.com/articles/10.1186/s40064-016-2589-3
dc.identifier.uri https://dspace.uohyd.ac.in/handle/1/7962
dc.subject 3D-QSAR
dc.subject ADME
dc.subject Pharmacophore
dc.subject Virtual screening
dc.subject β-1,3-Glucan synthase
dc.title In silico screening for identification of novel β-1,3-glucan synthase inhibitors using pharmacophore and 3D-QSAR methodologies
dc.type Journal. Article
dspace.entity.type
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