QSAR study on inhibition of E. Coli by sulfonamides

Thakur, Abhishek; Thakur, Mamta; Khadikar, Padmakar V.

doi:10.3998/ark.5550190.0007.e12

Cited by 6 publications

(3 citation statements)

References 26 publications

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“…Psychotomimetic activities of different types of phenethylamines containing 116 experimental data were taken from different sources [2,9] . They are expressed as MU (Mescaline Units), which is defined as the ratio of the active dose of the drug to that of mescaline.…”

Section: Methodsmentioning

confidence: 99%

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A simple method for assessing the psychotomimetic activity of the substituted phenethylamines

Keshavarz

Shirazi

Rezayat

2021

Zeitschrift anorg allge chemie

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A novel approach is introduced for the prediction of the psychotomimetic activity of the substituted phenethylamines as psychedelic drugs. In contrast to the available quantitative structure-activity relationship (QSAR) methods where they need complex computer codes, unusual descriptors, and expert users, it requires the molecular structure of the desired phenethylamine derivative. The largest reported values for 116 different substituted phenethylamines are used to derive and test the new correlation by 93 and 23 experimental data, respectively. The new correlation is based on the contributions of specific isomers under certain conditions and halogen atoms. Cross validations of the new correlation corresponding to the coefficients of determination for leave-one-out (Q 2 LOO) and the leave-many-out (Q 2 LMO) are the same and equal to 0.895, which is close to the coefficient of determination (R 2 = 0.900) of the training set. Further statistical parameters also confirm the goodness-of-fit, goodness-of-prediction, accuracy, and precision of the novel model. For eleven compounds where their outputs of external validation data set of psychotomimetic activity from multiple linear regression analysis (MLR) and non-linear multiple regression analysis (MNLR) QSAR models were available, the values of root mean squared error (RMSE) of the new model, MLR and MNLR are 0.172, 0.624 and 0.539, respectively.

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Section: Methodsmentioning

confidence: 99%

“…The psychotomimetic activity of psychedelic drugs is expressed in terms of standard mescaline [2] . Since the substituted phenethylamines can display psychotomimetic activity, some efforts have been done to predict their activities.…”

Section: Introductionmentioning

confidence: 99%

A simple method for assessing the psychotomimetic activity of the substituted phenethylamines

Keshavarz

Shirazi

Rezayat

2021

Zeitschrift anorg allge chemie

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“…BI is a very useful molecular topological descriptor with attractive properties. It is an analytical and quantitative method for analyzing the strength of the molecular structure, which is used to measure the relative mechanical stability between atoms or bond energies in substances (Thakur et al, 2004). The size of BI represents the stability of the aromatic ring of organic molecules.…”

Section: Figurementioning

confidence: 99%

QSAR and molecular docking studies on designing potent inhibitors of SARS-CoVs main protease

Song

Sun

et al. 2023

Front. Pharmacol.

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Background: Severe acute respiratory syndrome coronavirus (SARS-CoVs) have emerged as a global health threat, which had caused a high rate of mortality. There is an urgent need to find effective drugs against these viruses.Objective: This study aims to predict the activity of unsymmetrical aromatic disulfides by constructing a QSAR model, and to design new compounds according to the structural and physicochemical attributes responsible for higher activity towards SARS-CoVs main protease.Methods: All molecules were constructed in ChemOffice software and molecular descriptors were calculated by CODESSA software. A regression-based linear heuristic method was established by changing descriptors datasets and calculating predicted IC50 values of compounds. Then, some new compounds were designed according to molecular descriptors from the heuristic method model. The compounds with predicted values smaller than a set point were constantly screened out. Finally, the properties analysis and molecular docking were conducted to further understand the structure-activity relationships of these finalized compounds.Results: The heuristic method explored the various descriptors responsible for bioactivity and gained the best linear model with R2 0.87. The success of the model fully passed the testing set validation, proving that the model has both high statistical significance and excellent predictive ability. A total of 5 compounds with ideal predicted IC50 were found from the 96 newly designed derivatives and their properties analyze was carried out. Molecular docking experiments were conducted for the optimal compound 31a, which has the best compound activity with good target protein binding capability.Conclusion: The heuristic method was quite reliable for predicting IC50 values of unsymmetrical aromatic disulfides. The present research provides meaningful guidance for further exploration of the highly active inhibitors for SARS-CoVs.

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