Evaluating the Relative Efficacy of Synthetic and Natural Drugs in Endometriosis Adopting Molecular Modelling Approach

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Authors

  • Indra Singh
     School of Biotechnology, Banaras Hindu University, Varanasi – 221005, Uttar Pradesh ,IN
  • Ranjit Shaw
     Department of Zoology, Institute of Science, Banaras Hindu University, Varanasi – 221005, Uttar Pradesh ,IN
  • Pritha Saha
     Department of Zoology, Institute of Science, Banaras Hindu University, Varanasi – 221005, Uttar Pradesh ,IN
  • Krishna Kumar Ojha
     Department of Bioinformatics, Central University of South Bihar, Gaya – 824236, Bihar ,IN
  • Radha Chaube
     Department of Zoology, Institute of Science, Banaras Hindu University, Varanasi – 221005, Uttar Pradesh ,IN

DOI:

https://doi.org/10.18311/jer/2023/33854

Keywords:

Aromatase, Curcumin, Endometriosis, In-silico, Molecular Docking, Molecular Dynamics Simulation

Abstract

Background: Endometriosis is a chronic inflammatory condition of high incidence and with serious consequences. Several synthetic compounds proved to be useful in treating its symptoms by inhibiting aromatase, which is responsible for the pathogenesis of this painful illness. Nevertheless, synthetic drugs inflict several side effects, including headaches, osteoporosis, and so on. This scenario advocates the search for therapeutic formulations based on natural compounds. Thus, the present study was hypothesized to evaluate the comparative efficacy of the synthetic and natural drugs used in endometriosis, using the bioinformatics approach. Methods: CB-Dock was employed to perform molecular docking of the aromatase enzyme with two synthetic and three natural drugs for predicting their molecular interactions, and binding affinities. The curcumin-aromatase complex was further subjected to MD simulations to determine its stability, and to apply it to natural compound-based computer-aided drug discovery. Results: Curcumin was observed to dock with a greater binding interaction with aromatase. The RMSD profile, hydrogen bonds, and the RMSF and Rg values of the complex were stabilised after 50 ns, which was an indicator of the stable binding pose of the curcumin-aromatase complex. Conclusion: These in-silico findings are the basis for proposing that curcumin can be considered as a potential binding agent to inhibit the aromatase enzyme in the treatment of endometriosis. Molecular modelling and dynamics results suggest that curcumin and aromatase form a stable complex and that curcumin can be targeted as a drug in the treatment of endometriosis

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Published

2024-01-04

How to Cite

Singh, I., Shaw, R., Saha, P., Ojha, K. K., & Chaube, R. (2024). Evaluating the Relative Efficacy of Synthetic and Natural Drugs in Endometriosis Adopting Molecular Modelling Approach. Journal of Endocrinology and Reproduction, 27(4), 279–291. https://doi.org/10.18311/jer/2023/33854

Issue

Volume 27, Issue 4, December 2023

Section

Research Article
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Europe PMC

 

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