ArticleJournal of pharmacy & bioallied sciences
Prediction of anticancer property of bowsellic acid derivatives by quantitative structure activity relationship analysis and molecular docking study.
Article in Journal of pharmacy & bioallied sciences. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed, 6 citations in OpenAlex.
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextBoswellic 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.
aimsTo predict the property of the bowsellic acid derivatives as anticancer compounds by various computational approaches. MATERIALS AND
methodsIn 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.
resultsFrom 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.
conclusionsAlong with QSAR study and docking result, it was predicted that bowsellic acid can also be treated as a potential anticancer compound.
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