Abstract
In the present study, we have identified ten compounds, namely dodecanol acid, myristic acid, neophytadiene, palmitic acid, heptadecanoic acid, linoleic acid, elaidic acid, 3-7-dimethyl acid, stearic acid and methyl eicos acid, of the methanolic extract of Apamarga Kshara by GC–MS analysis. Apamarga Kshara has been reported to be active against cervical erosion. Major causal organism for cervical erosion is Trichomonas vaginalis. However, there is a paucity of information about the mechanism of action and inhibitory effect of the biologically active natural compounds presented in A. Kshara against this organism (T. vaginalis). Therefore, present investigation was conducted to observe possible interactions of these compounds on T. vaginalis carbamate kinase using molecular docking software ‘AutoDock 4.2.’ Identification of the amino acid residues crucial for the interaction between T. vaginalis carbamate kinase and these natural compounds is of due scientific interest. The study will aid in efficacious and safe clinical use of the above-mentioned compounds.
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Acknowledgments
Shaikh S. is supported by INSPIRE grant from Department of Science and Technology, New Delhi, India (Grant No. IF130056), which is sincerely acknowledged. Shazi Shakil thanks all of the staff of Center of Innovation in Personalized Medicine (CIPM), King Abdulaziz University, Saudi Arabia, for continued support. The authors are thankful to Advanced Instrumentation Facility, University Science Instrumentation Centre, JNU, New Delhi, India, for the GC–MS analysis of the sample.
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Shaikh, S., Aaqil, H., Rizvi, S.M.D. et al. Comparative Inhibition Study of Compounds Identified in the Methanolic Extract of Apamarga Kshara Against Trichomonas vaginalis Carbamate Kinase (TvCK): An Enzoinformatics Approach. Interdiscip Sci Comput Life Sci 8, 357–365 (2016). https://doi.org/10.1007/s12539-015-0120-0
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DOI: https://doi.org/10.1007/s12539-015-0120-0