2013
DOI: 10.4103/0975-7406.106563
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Synthesis and PASS-assisted in silico approach of some novel 2-substituted benzimidazole bearing a pyrimidine-2, 4, 6(trione) system as mucomembranous protector

Abstract: Purpose:The present paper demonstrates the utility of PASS computer-aided program and makes a clear comparison of predicted and observed pharmacological properties of some novel 5-[(2E)-1-(1H-benzimidazol-2-yl)-3-substituted phenylprop-2-en-1-ylidene] pyrimidine-2, 4, 6 (1H, 3H, 5H)-triones (5a–f).Materials and Methods:The synthesis of the titled derivatives were achieved by the reaction between 2E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-ones (4a–f) and barbituric acid in the presence of catalytic amount… Show more

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Cited by 18 publications
(10 citation statements)
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“…type="uri">http://195.178.207.233/PASS/index.html. The software predicts biological activities of chemical compounds, including phytochemicals, on the basis of structure–activity relationship with a known chemical entity. The tool makes predictions on the pharmacological activity, mechanism of action as well as side effects such as carcinogenicity, mutagenicity, embryotoxicity and teratogenicity (Parasuraman, 2011; Mathew, Suresh & Anbazhagan, 2013; Filimonov et al, 2014; Jamkhande, Pathan & Wadher, 2016). In the the present study, PASS analysis was performed using OSIRIS Property Explorer version 4.51 (http://www.openmolecules.org/propertyexplorer/index.html).…”
Section: Methodsmentioning
confidence: 99%
“…type="uri">http://195.178.207.233/PASS/index.html. The software predicts biological activities of chemical compounds, including phytochemicals, on the basis of structure–activity relationship with a known chemical entity. The tool makes predictions on the pharmacological activity, mechanism of action as well as side effects such as carcinogenicity, mutagenicity, embryotoxicity and teratogenicity (Parasuraman, 2011; Mathew, Suresh & Anbazhagan, 2013; Filimonov et al, 2014; Jamkhande, Pathan & Wadher, 2016). In the the present study, PASS analysis was performed using OSIRIS Property Explorer version 4.51 (http://www.openmolecules.org/propertyexplorer/index.html).…”
Section: Methodsmentioning
confidence: 99%
“…The mucomembranous protection is related to the protection of the stomach mucosa from acid gastric juices. A reported experiment with the benzimidazole derivatives linked with the pyrimidine nucleus as mucomembranous protector showed that the observed pharmacological properties confirmed computer predictions and justified their utility [ 48 ]. As demonstrated by the simulation results, the potential effect of 2′-hydroxy-4-methylchalcone ( 3 ) on the gastrointestinal tract may also be related to the carminative activity in preventing the gas formation and facilitating their excretion.…”
Section: Resultsmentioning
confidence: 98%
“…The software is used to predict the biological activities of chemical structures, including phytochemicals, based on the structure-activity relationship with a known chemical entity. Besides the desired pharmacological effect, it predicts molecular mechanisms of action and undesirable side effects such as mutagenicity, carcinogenicity, teratogenicity and embryotoxicity [16]. It compares the structure by utilizing a library of molecules containing more than 205,000 compounds exhibiting more than 3750 biological activities.…”
Section: In Silico Toxic Risks Prediction By Passonlinementioning
confidence: 99%