INSILICO EVALUATION OF ANTISMOKING ACTIVITY OF ERYTHRININE: A COMPUTATIONAL COMPARISON AGAINST CYTISINE
Objectives: Erythrinine is a new ring-C-oxygenatedÂ ErythrinaÂ alkaloid from plant sources Erythrina Indica. The aim of this study is to investigate the smoking cessation activity of Erythrinine and its analogues using in silico computational approach.
Methods: Quantitative structure-affinity relationship approach has been employed to determine the antismoking activity of Erythrinine and its analogues. Multiple molecular docking analyses was carried out using Auto dock 4.2 to determine the inhibitory constants of designed compounds. Multiple linear regression analyses using SPSS 17.0 were carried out to build quantitative structure-affinity relationship model. Computation of descriptors was done using Molecular Operating Environment. All molecular visualizations were done using Pymol.
Results: The inhibitory constants of Erythrinine and Cytisine were found to be 5.95 and 30.23ÂµM with negative binding energies of 7.13 and 6.17kcal/Mol respectively. A quantitative structure-affinity relationship model was built with a correlation coefficient of 0.96. Compound 12, 11, 8 and 7 were found to be highly active with inhibitory constants in the range of nanomolar concentrations.
Conclusion: A quantitative structure-affinity relationship model with a strong correlation coefficient of 0.96 endorses that Erythrinine is having a strong affinity with Î±4Î²2 nACh receptors as Cytisine. Hence, the comparative study concluded that Erythrinine may use as an antismoking agent.
Keywords: Erythrinine, Cytisine, Docking studies and smoking session.
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