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Homology modeling and molecular dynamics dimulation study of β carbonic anhydrase of Ascaris



Mahima Yadav & Shikha Khandelwal*



Amity Institute of Biotechnology, Amity University Haryana, Gurgaon-122413, India



Shikha Khandelwal - Email: writein.shikha@gmail.com; *Corresponding author


Article Type

Research Article



Received July 12, 2019; Accepted August 12, 2019; Published September 9, 2019



Ascaris lumbricoides is the prevalent parasite causing ascariasis by infecting the human alimentary tract. This is common in the jejunum of small intestine. Therefore, it is of interest to describe the target protein β Carbonic Anhydrase involved in Ascariasis. Carbonic anhydrase (CAs, the metallo enzymes) is encoded by six evolutionary divergent gene families α, β, γ, δ, ζ, and η, which contain zinc ion in their catalytic active site. β-CA is found in plants, algae, fungi, bacteria, protozoans, arthropods, and nematodes and completely absent in vertebrate genomes. The absence of β-CA protein in vertebrate makes the enzyme an important target for inhibitory studies against
helminthic infection. The sequence to function related information and 3D structure data for β-CA of Ascaris lumbricoides is not available. Hence, we modeled the 3D structure (using PRIME) for the molecular dynamics and simulation studies (using the Desmond of Schrodinger software) and interaction analysis (using STRING database). The β-CA protein found to be interacting with carbonic anhydrase protein family along with T27A3, alh13, mtp18, T22F3, gcy29 proteins. These results provide insights for the understanding of the functional and biological roles played by β CA. Hence, this data is useful for the design of drugs for Ascariasis.



Ascariasis, carbonic anhydrase, structure analysis, homology modeling, Schrodinger software, molecular dynamics.



Yadav & Khandelwal et al. Bioinformation 15(8): 572-578 (2019)


Edited by

P Kangueane






Biomedical Informatics


License This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.