QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents

Abstract

Present work employs the QSAR formalism to predict the ED50 anticonvulsant activity of ringed-enaminones, in order to apply these relationships for the prediction of unknown open-chain compounds containing the same types of functional groups in their molecular structure. Two different modeling approaches are applied with the purpose of comparing the consistency of our results: (a) the search of molecular descriptors via multivariable linear regressions; and (b) the calculation of flexible descriptors with the CORAL (CORrelation And Logic) program. Among the results found, we propose some potent candidate open-chain enaminones having ED50 values lower than 10 mg·kg−1 for corresponding pharmacological studies. These compounds are classified as Class 1 and Class 2 according to the Anticonvulsant Selection Project.

QSAR model as a random event: A case of rat toxicity

“…The prediction can be done by means of correlations between descriptors and endpoints. [1][2][3][4][5][6][7][8][9][10] There are various software tools available to build QSPR/QSAR models, 11-15 but there is no standard procedure for the validation of QSPR/QSAR models. According to the Guidance document on the validation of QSAR models developed by the Organisation for Economic Co-operation and Development (OECD) the validation of a models is an important element of a QSPR/QSAR analyses.…”

CORAL: Monte Carlo Method as a Tool for the Prediction of the Bioconcentration Factor of Industrial Pollutants

“…The CORAL software is available (freely) on the Internet together with instructions how to use this software. It should be noted that the CORAL software has been tested as a tool of QSAR analysis of various endpoints (not only log BCF ) 8–11,13,14,32–34…”

Monte Carlo Method Based QSAR Studies of Mer Kinase Inhibitors in Compliance with OECD Principles

“…The results are easy to interpret and can be applied in designing of new compounds [5][6][7]. Earlier, CORAL has been used for QSAR studies of various types of compounds like SIRT1 modulators [8,9], anti-neuraminidase agents [10], anticonvulsant agents [11], antimalarial agents [12], NNRTI inhibitors [13], antibacterial agents [14], anticancer agents [15], aromatase inhibitors [16], antihuman serine proteinases [17], acetylcholinesterase inhibitors [18,19], peptidase-4 inhibitors [20], glycogen synthase kinase-3β inhibitors [21], and lipase inhibitors [22] etc.…”