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Title: Pharmacophore modeling and 3D-QSAR studies of 15-hydroxyprostaglandin dehydrogenase (15-PGDH) inhibitors
Authors: Al-Najjar, Belal O
Shakya, Ashok K
Saqallah, Fadi G
Said, Rana
Keywords: 15-PGDH;Pharmacophore modeling;Quantitative structure-activity relationship;Docking
Issue Date: Nov-2017
Publisher: NISCAIR-CSIR, India
Abstract: 15-Hydroxyprostaglandin dehydrogenase (15-PGDH) plays an important role in gastric ulcer healing, bone formation and dermal wound healing, encouraging several efforts to discover and optimize new inhibitors. We explored possible pharmacophoric space of 15-PGDH using four diverse sets of inhibitors. After that, GA and MLR methods have been employed to identify the optimal pharmacophore model(s) and physicochemical descriptors able to access Quantitative structure-activity relationship equation (r2=0.711, r2(adj)=0.6927, r2(LOO)= 0.6598). One pharmcophore model has emerged in the Quantitative structure-activity relationship equation and has been validated by ROC curve analysis and molecular docking.
Page(s): 1200-1206
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.56B(11) [November 2017]

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