A molecular simulation analysis of vitamin D targets interleukin 13 (IL13) as an alternative to mometasone in asthma
- 114 Downloads
Asthma, a chronic lung disease characterized by obstruction of airway passage is characterized by inflammation and hyperresponsiveness with increase in the number of eosinophils. Interleukin-13, plays a significant role in causing inflammation during an asthmatic attack by bronchial constriction. Mometasone, a glucocorticoid has been used as the first line of administration for people affected with asthma for almost a decade. However, in several cases, people treated with mometasone have faced systemic and local side effects. To reduce these side effects, we hypothesized vitamin D that can be used as a substitute to mometasone. For this purpose, we employed the use of molecular docking and simulation studies for comparative study. The docking studies revealed the binding residues of interleukin-13 which are bound to the active site. Among all, we noticed three binding residue Leu83, His84 and Arg86 common for both mometasone and vitamin D. Also, the binding energies share a significant similarity between them. The docked complexes of mometasone and vitamin D with interleukin-13 were evaluated with molecular dynamics simulation. Consistently, the MD analysis uncovered the interesting note on conformational adaptation between the complexes as well as that vitamin D has the complementary binding efficiency to interleukin-13 as compared to mometasone. The substitution of vitamin D might provide a promising gateway to reduce the side effects caused by mometasone and also reduce the cost for treatment of asthma patients.
KeywordsAsthma Vitamin D Mometasone IL13 Docking Molecular dynamics
The authors gratefully acknowledge VIT University, Vellore for the support through Seed Grant for this research work.
Compliance with ethical standards
Conflict of interest
The authors declare that there is no conflict of interests regarding the publication of this paper.
- Raghuraman P, Jesu Jaya Sudan R, Lesitha Jeeva Kumari J, Sudandiradoss C (2016) Casting the critical regions in nucleotide binding oligomerization domain 2 protein: a signature mediated structural dynamics approach. J Biomol Struct Dyn. https://doi.org/10.1080/07391102.2016.1254116 CrossRefPubMedGoogle Scholar
- Tachimoto H, Mezawa H, Segawa T, Akiyama N, Ida H, Urashima M (2016) Improved control of childhood asthma with low-dose, short-term Vitamin D supplementation: A randomized, double-blind, placebo-controlled trial. Allergy Eur J Allergy Clin Immunol 71:1001–1009. https://doi.org/10.1111/all.12856 CrossRefGoogle Scholar
- Wynn TA (2003) IL-13 effector functions. Annu Rev Immunol 21:425–456. https://doi.org/10.1146/annurev.immunol.21.120601.141142 CrossRefPubMedGoogle Scholar