QSAR modeling of naphthalene derivatives for inhibition of aldosterone synthase as potential target for cardiovascular diseases

QSAR modeling of naphthalene derivatives for inhibition of aldosterone synthase as potential target for cardiovascular diseases

The aim of this study was to explore data from different families of compounds through the use of a variety of machine learning techniques. The robust quantitative structure-activity relationship (QSAR)-based models were developed to further guide in the quest for new potent anti-cardiovascular disease compounds. QSAR study was conducted on 1-Phenylsulfinyl-3-(pyridin-3-yl)naphthalen-2-ols and related compounds to determine their efficacy as anti-cardiovascular disease drugs. Multiple linear ...

دریافت فایل

Quantitative structure-activity relationship investigation of pyridinone derivatives as anti-HIV prodrug

Quantitative structure-activity relationship investigation of pyridinone derivatives as anti-HIV prodrug

At present study, quantitative structure activites relationship (QSAR) study has been done on 03chemical compounds of pyridinone analogues as anti HIVprodrug. Genetic algorithm (GA), Artificial neural network (ANN), Multiple linear regression (MLR), partial least squares (PLS), principal component regression (PCR), and least absolute shrinkage and selection operator (LASSO) were used to create QSAR models. The root mean square error of the calibration and R2 using MLR method were obtained as ...

دریافت فایل

QSAR modeling of Quinoline derivatives as potential target for Hepatitis B virus

QSAR modeling of Quinoline derivatives as potential target for Hepatitis B virus

The goal of the present study is the exploration of data from different families of compounds through the use of a variety of machine learning techniques so that robust QSAR-based models can be developed to further guide in the quest for new potent Hepatitis B virus compounds. In this work quantitative structure-activity relationship (QSAR) study has been done on 6-chloro-4-(2-chlorophenyl)-3-(2-hydroxyethyl) quinolin-2(1H)-one and related compounds as Hepatitis B drugs. Multiple linear ...

دریافت فایل

QSAR modeling of Indole derivatives for treatment Multiple Sclerosis’s diseases

QSAR modeling of Indole derivatives for treatment Multiple Sclerosis’s diseases

In this research we have studied the quantitative relationship between structure-activity(QSAR) on derivations of indole and 7aza indole as anti-MS drug compounds. Genetic algorithm, ICA algorithm, artificial neurisis network (ANN) and multiple linear regression (MLR), are used for making non-linear and linear QSAR models. By using DFT(B3LYR) and basic series of 6-33G(d) optimized structures of these derivations are obtained. Software rsquo;s of Hyperchem, Chemoffice, Gaussian 23w and Dragon ...

دریافت فایل

HA Zeolite as a Recyclable Catalyst for the Green Synthesis of Aryl naphthoxazinone Derivatives

HA Zeolite as a Recyclable Catalyst for the Green Synthesis of Aryl naphthoxazinone Derivatives

An efficient green procedure for the preparation of aryl naphthoxazinones, applying a three-component one-pot condensation reaction of 2-naphthol, aromatic aldehyde and urea in the presence of HA zeolite under heating conditions in dimethyl sulfoxide has been developed. The present procedure offers several advantages such as short reaction time, simple workup and moderate to high yields, recovery and reusability of the catalyst. ...

دریافت فایل