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Title

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

 

Authors

Mahima Yadav & Shikha Khandelwal*

 

Affiliation

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

 

Email

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

 

Article Type

Research Article

 

Date

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

 

Abstract

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.

 

Keywords

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

 

Citation

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

 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

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.