QSAR rationales for the 1,2-diarylcyclopentenes as prostaglandin EP1 receptor antagonists: Potentially useful in the treatment of inflammatory pain

Sharma, B. K.; Pilania, Pradeep; Singh, Prithvi

doi:10.5155/eurjchem.1.4.325-334.195

Cited by 3 publications

(4 citation statements)

References 87 publications

(53 reference statements)

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“…The coefficient r 2 indicated how well the equation fits the data. The q 2 was considered as an indicator of the predictive performance and stability of a QSAR mode [15]. About ten QSAR models were generated by using partial least square regression method coupled with stepwise forward backward method.…”

Section: Model Developmentmentioning

confidence: 99%

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QSAR and molecular docking studies on 4-quinoline carboxylic acid derivatives as inhibition of vesicular stomatitis virus replication

Hajalsiddig

Saeed

2019

Eur J Chem

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The current study describes the development of in silico models based on quantitative structure-activity relationship (QSAR) analysis has been performed on 4-quinoline carboxylic acid derivatives as inhibition capacity of vesicular stomatitis virus replication in Madin Darby canine kidney epithelial cells. A highly descriptive and predictive QSAR model was obtained through the calculation of alignment-independent descriptors using MOE 2009.10 software. For a training set of 20 compounds, the partial least squares analyses result in a model which displays a squared correlation coefficient (r2) of 0.913. Validation of this model was performed using leave-one-out (q2) of 0.842. This model gives (r2pre) of 0.889 for a test set of five compounds. Docking studies were performed for 25 compounds to investigate the mode of interaction between 4-quinoline carboxylic acid derivatives and the active site of the human dihydroorotate dehydrogenase.

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Section: Model Developmentmentioning

confidence: 99%

“…In this study, the data set is divided into training set for model development and test set for external prediction. Goodness of fit of the models was assessed by examining the multiple correlation coefficient r 2 , the standard deviation (s), the F-ratio between the variances of calculated and observed activities (F) [15,17].…”

Section: Validation Modelmentioning

confidence: 99%

QSAR and molecular docking studies on 4-quinoline carboxylic acid derivatives as inhibition of vesicular stomatitis virus replication

Hajalsiddig

Saeed

2019

Eur J Chem

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“…All the compounds for 2D QSAR were subjected to energy minimization to get 3D structure by MMFF (Molecular mechanics force field method). The QSAR work sheet was generated using biological activity as dependent variable and various 2D descriptors as independent variables (Sharma et al, 2010). Various 2D descriptors like topological, physicochemical, alignment-independent descriptors (Leszczynski, 2010) were calculated after which by invariable column was removed and the training and test set was selected by Manual Selection Method.…”

Section: D Qsarmentioning

confidence: 99%

Computational study of 2,3-disubstituted-4(3H)quinazolinone derivatives as CNS active compounds: QSAR approach

Jain¹,

Rajoriya²,

Kashaw³

2018

Asian J Pharm Pharmacol

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Objective: Quantitative structure activity relationship (QSAR) model for anticonvulsant activity was developed from a set of twenty seven, 2,3-disubstituted-4(3H)quinazolinone derivatives that exhibited remarkable inhibition by in-vivo locomotor activity in Swiss albino mice using phenytoin as model drug.The 2D-QSAR Material and methods: studies were carried out using the partial least squares (PLS) method coupled with stepwise variable selection, with r2 = 0.9949 and q2 = 0.9761; the 3D-QSAR studies were performed using stepwise variable selection k-nearest-neighbour molecular field analysis (kNN-MF) approach; with cross-validated correlation coefficient (q2) of 0.7818 and a predicted r2 for the external test (pred_r2) of 0.5904.Experimental results revealed that the Results and conclusion: alignment-independent descriptors, electrostatic and steric field descriptors were significantly correlated to anticonvulsant activity of 2,3-disubstituted-4(3H)quinazolinone derivatives. The results helped to understand the nature of substituent around quinazolinone nucleus, thereby providing new guidelines for the design of novel anticonvulsant drugs.

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“…A 2D QSAR technique is of particular interest since it eliminates the need for determining 3D structure, putative binding conformation, and molecular alignment (Gupta et al 2003). The literature search shows that only some QSAR study has been done on this target, using simple 2D descriptors (Sharma et al 2010). In this present work, a wide number of descriptors are used to construct QSAR models to interpret the structural features of the compounds required for Prostaglandin EP1 receptor activity.…”

Section: Introductionmentioning

confidence: 99%

Computational study of diarylcyclopentene derivatives as selective prostaglandin EP1 receptor antagonist: QSAR approach

Sharma

2016

Netw Model Anal Health Inform Bioinforma

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2D quantitative structure-activity relationships (2D QSAR) studies were performed on a series of diarylcyclopentene derivatives as prostaglandin EP1 receptor antagonist. To establish the relationship between Prostaglandin EP1 receptor and diarylcyclopentene derivatives, a 2D-QSAR model based on individual, estate numbers, structural, electro topological and baumann alignment descriptors parameters was developed. The best model-1 correlation coefficient with r 2 = 0.8101, significant cross validated correlation coefficient (q 2 = 0.7491) and for external test set pred_r 2 = 0.7812 developed by Partial Least Squares method. The QSAR model reveals that hydroxyl and methoxy group at R position on the diarylcyclopentene moiety is responsible for improving the prostaglandin EP1 receptor activity. The results of 2D QSAR studies were used to design new molecules and to predict their prostaglandin EP1 receptor activity using the developed models.

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QSAR rationales for the 1,2-diarylcyclopentenes as prostaglandin EP1 receptor antagonists: Potentially useful in the treatment of inflammatory pain

Cited by 3 publications

References 87 publications

QSAR and molecular docking studies on 4-quinoline carboxylic acid derivatives as inhibition of vesicular stomatitis virus replication

QSAR and molecular docking studies on 4-quinoline carboxylic acid derivatives as inhibition of vesicular stomatitis virus replication

Computational study of 2,3-disubstituted-4(3H)quinazolinone derivatives as CNS active compounds: QSAR approach

Computational study of diarylcyclopentene derivatives as selective prostaglandin EP1 receptor antagonist: QSAR approach

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