In Silico Assessment of Demethoxycurcumin: Molecular Docking and Computational Insights into its various therapeutic Potential

Year : 2024 | Volume :11 | Issue : 11 | Page : –
By

Prosenjit Dutta

Lata Khani Bisht

Vineeth Chandy

  1. Research Scholar T John College of Pharmacy Karnataka India
  2. Associate Professor T John College of Pharmacy Karnataka India
  3. Principal T John College of Pharmacy Karnataka India

Abstract

Natural compounds are increasingly explored for their therapeutic potential in medical research. Here, we focus on demethoxycurcumin (DMC), a polyphenolic bioactive compound extracted from Curcuma longa, commonly found in turmeric. DMC, with a chemical formula of C20H18O5 and molecular weight of 340 g/mol, possesses two aromatic ring systems, each featuring a β-diketone moiety connected by a seven-carbon chain. This unique structure allows DMC to engage in tautomerism, crucial for its biological effects and interactions with specific molecular targets.Our study investigates demethoxycurcumin’s potential for treating cancer, Alzheimer’s, inflammation, and COVID-19 SARS Omicron variant infection using molecular docking and computational techniques. Methodology involves utilizing the Pubchem and PDB databases to obtain DMC’s 3D structure and the target proteins’ crystal structures, respectively. Tools such as AutoDock 4.2 was employed to carry out molecular docking, Avogadro & BIOVIA Discovery Studio Visualizer used for ligand and protein preparations, and ChimeraX was employed for visualizing the molecular simulations. Molecular docking results exhibit promising affinities against cancer and Alzheimer’s, with robust binding to inflammation-related proteins indicating anti-inflammatory potential. Furthermore, DMC’s propensity to bind SARS-CoV-2 Omicron variant proteins suggests potential antiviral activity against COVID-19.Through molecular docking, we scrutinize DMC’s interactions with disease-associated targets, highlighting its distinct properties as a compelling natural compound for diverse drug development avenues. The insights gained lay the groundwork for future studies, delving into the medicinal chemistry of demethoxycurcumin and identifying its potential as a multi-targeted therapeutic agent. As drug discovery advances, this research offers crucial information for innovative therapy development across challenging diseases.Natural compounds are increasingly explored for their therapeutic potential in medical research. Here, we focus on demethoxycurcumin (DMC), a polyphenolic bioactive compound extracted from Curcuma longa, commonly found in turmeric. DMC, with a chemical formula of C20H18O5 and molecular weight of 340 g/mol, possesses two aromatic ring systems, each featuring a β-diketone moiety connected by a seven-carbon chain. This unique structure allows DMC to engage in tautomerism, crucial for its biological effects and interactions with specific molecular targets.Our study investigates demethoxycurcumin’s potential for treating cancer, Alzheimer’s, inflammation, and COVID-19 SARS Omicron variant infection using molecular docking and computational techniques. Methodology involves utilizing the Pubchem and PDB databases to obtain DMC’s 3D structure and the target proteins’ crystal structures, respectively. Tools such as AutoDock 4.2 was employed to carry out molecular docking, Avogadro & BIOVIA Discovery Studio Visualizer used for ligand and protein preparations, and ChimeraX was employed for visualizing the molecular simulations. Molecular docking results exhibit promising affinities against cancer and Alzheimer’s, with robust binding to inflammation-related proteins indicating anti-inflammatory potential. Furthermore, DMC’s propensity to bind SARS-CoV-2 Omicron variant proteins suggests potential antiviral activity against COVID-19.Through molecular docking, we scrutinize DMC’s interactions with disease-associated targets, highlighting its distinct properties as a compelling natural compound for diverse drug development avenues. The insights gained lay the groundwork for future studies, delving into the medicinal chemistry of demethoxycurcumin and identifying its potential as a multi-targeted therapeutic agent. As drug discovery advances, this research offers crucial information for innovative therapy development across challenging diseases.

Keywords: Demethoxycurcumin, Cancer, Alzheimer’s disease, Inflammatory Disorders, SARS-CoV-2 Omicron variant, Molecular Docking.

[This article belongs to Research & Reviews: A Journal of Drug Design & Discovery(rrjoddd)]

How to cite this article: Prosenjit Dutta, Lata Khani Bisht, Vineeth Chandy. In Silico Assessment of Demethoxycurcumin: Molecular Docking and Computational Insights into its various therapeutic Potential. Research & Reviews: A Journal of Drug Design & Discovery. 2024; 11(11):-.
How to cite this URL: Prosenjit Dutta, Lata Khani Bisht, Vineeth Chandy. In Silico Assessment of Demethoxycurcumin: Molecular Docking and Computational Insights into its various therapeutic Potential. Research & Reviews: A Journal of Drug Design & Discovery. 2024; 11(11):-. Available from: https://journals.stmjournals.com/rrjoddd/article=2024/view=143322





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Regular Issue Subscription Original Research
Volume 11
Issue 11
Received March 14, 2024
Accepted April 4, 2024
Published April 15, 2024