Prediction of anticancer property of bowsellic acid derivatives by quantitative structure activity relationship analysis and molecular docking study
| العنوان: | Prediction of anticancer property of bowsellic acid derivatives by quantitative structure activity relationship analysis and molecular docking study |
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| المؤلفون: | B Nayak, Rajesh Kumar Guru, Rashmiranjan Behera, Raghunath Satpathy |
| المصدر: | Journal of Pharmacy and Bioallied Sciences, Vol 7, Iss 1, Pp 21-25 (2015) Journal of Pharmacy & Bioallied Sciences |
| بيانات النشر: | Wolters Kluwer Medknow Publications, 2015. |
| سنة النشر: | 2015 |
| مصطلحات موضوعية: | Quantitative structure–activity relationship, lcsh:Analytical chemistry, lcsh:RS1-441, Bioengineering, General Biochemistry, Genetics and Molecular Biology, bowsellic acid, Toxicology, lcsh:Pharmacy and materia medica, chemistry.chemical_compound, Computational chemistry, Molecular descriptor, regression equation, Partial least squares regression, General Pharmacology, Toxicology and Pharmaceutics, lcsh:QD71-142, biology, Chemistry, computer.file_format, quantitative structure activity relationship study, biology.organism_classification, Protein Data Bank, Anticancer agent, Docking (molecular), docking, Boswellia serrata, Boswellic acid, Original Article, computer, PubChem |
| الوصف: | Context: Boswellic acid consists of a series of pentacyclic triterpene molecules that are produced by the plant Boswellia serrata . The potential applications of Bowsellic acid for treatment of cancer have been focused here. Aims: To predict the property of the bowsellic acid derivatives as anticancer compounds by various computational approaches. Materials and Methods: In this work, all total 65 derivatives of bowsellic acids from the PubChem database were considered for the study. After energy minimization of the ligands various types of molecular descriptors were computed and corresponding two-dimensional quantitative structure activity relationship (QSAR) models were obtained by taking Andrews coefficient as the dependent variable. Statistical Analysis Used: Different types of comparative analysis were used for QSAR study are multiple linear regression, partial least squares, support vector machines and artificial neural network. Results: From the study geometrical descriptors shows the highest correlation coefficient, which indicates the binding factor of the compound. To evaluate the anticancer property molecular docking study of six selected ligands based on Andrews affinity were performed with nuclear factor-kappa protein kinase (Protein Data Bank ID 4G3D), which is an established therapeutic target for cancers. Along with QSAR study and docking result, it was predicted that bowsellic acid can also be treated as a potential anticancer compound. Conclusions: Along with QSAR study and docking result, it was predicted that bowsellic acid can also be treated as a potential anticancer compound. |
| اللغة: | English |
| تدمد: | 0976-4879 0975-7406 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::013b6b97b0b8590a184db1df6fe29cafTest http://www.jpbsonline.org/article.asp?issn=0975-7406;year=2015;volume=7;issue=1;spage=21;epage=25;aulast=SatpathyTest |
| حقوق: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....013b6b97b0b8590a184db1df6fe29caf |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 09764879 09757406 |
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