QSAR Modeling of CCK2 Receptor Antagonists Utilizing Computed Structural Indices

Autor:	Anil K. Saxena, Mridula Saxena, Sisir Nandi
Rok vydání:	2019
Předmět:	Cck2 receptor 010404 medicinal & biomolecular chemistry 0303 health sciences 03 medical and health sciences Quantitative structure–activity relationship Chemistry Computational biology 01 natural sciences 030304 developmental biology 0104 chemical sciences
Zdroj:	International Journal of Quantitative Structure-Property Relationships. 4:20-33
ISSN:	2379-7479 2379-7487
DOI:	10.4018/ijqspr.2019070102
Popis:	In the present case study, a QSAR model has been developed to identify CCK2 receptor antagonists. The earlier reported 3D pharmacophore modeling of these molecules involved commercial software. Since the reduction in the cost involved in the drug discovery phase is very crucial, in the present study, QSAR models based on the structural indices including 1D, 2D and 3D indices computed from the structures of CCK2 receptor antagonists has been developed utilizing NanoBRIDGES software which is openly accessible (http://nanobridges.eu/software/). This QSAR model is not only comparable to the earlier reported model, but it also reasonably predicts the external set of nine compounds including the drug benzotript and the most active 6a described in earlier work on structure-based homology model CCK2 receptor antagonists as antiulcer agents and thus may be useful in virtual screening for the identification of new CCK2 receptor antagonists.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e59ce245022d3160860a56bf8c41159a https://doi.org/10.4018/ijqspr.2019070102 Zobrazit plný text záznamu