Skip NavigationSkip to Content
Return Return to Search Results

Multitarget Potential of Phytochemicals from Traditional Medicinal Tree, Terminalia arjuna (Roxb. ex DC.) Wight & Arnot as Potential Medicaments for Cardiovascular Disease: An In-Silico Approach

  1. Author:
    Kumar, Vikas
    Sharma, Nitin [ORCID]
    Orfali, Raha
    Patel,Chiragkumar [ORCID]
    Alnajjar, Radwan [ORCID]
    Saini, Rakshandha
    Sourirajan, Anuradha
    Khosla, Prem Kumar
    Dev, Kamal
    Perveen, Shagufta [ORCID]

  2. Author Address

    University Institute of Biotechnology, Chandigarh University, Mohali 140413, Punjab, India., Faculty of Applied Sciences and Biotechnology, Shoolini University of Biotechnology and Management Sciences, Bajhol, Solan 173229, India., Department of Biotechnology, Chandigarh Group of Colleges, Mohali 140307, Punjab, India., Department of Pharmacognosy, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia., Department of Botany, Bioinformatics, Climate Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat, India., Chemical Biology Laboratory, Center for Cancer Research, National Cancer Institute, National Institute of Health, Frederick, MD 21702, USA., Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi 16063, Libya., Department of Pharmacology and Toxicology, Wright State University, Dayton, OH 4543, USA., Department of Chemistry, School of Computer, Mathematical and Natural Sciences, Morgan State University, Baltimore, MD 21251, USA.,
    1. Year: 2023
    2. Date: Jan 20
    3. Epub Date: 2023 01 20
  2. Journal: Molecules (Basel, Switzerland)
    1. 28
    2. 3
  4. Type of Article: Article
  1. Abstract:

    Cardiovascular diseases (CVDs) are the leading cause of mortality worldwide. Terminalia arjuna (Roxb. ex DC.) Wight & Arnot of the Combretaceae family is one of the most frequently approved and utilized medicinal trees in the traditional medicinal system, which was used for the treatment of a variety of diseases, including cardiovascular disorders. The present study aims to identify phytochemicals from T. arjuna, that do not exhibit any toxicity and have significant cardioprotective activity using an in-silico technique. Four different cardiovascular proteins, namely human angiotensin receptor (PDB ID: 4YAY), P38 mitogen-activated protein kinase (MAPK, PDB ID: 4DLI), 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-Co A) reductase (PDB ID: 1HW9), and human C-reactive protein (PDB ID: 1B09), were used as target proteins to identify potential inhibitors using a virtual screening of the phytochemicals in T. arjuna revealed casuarinin as a potential inhibitor of all selected target proteins with strong binding energy. Furthermore, MD simulations for a 100 ns time scale also revealed that most of the key protein contacts of all target proteins were retained throughout the simulation trajectories. Binding free energy calculations using the MM-GBSA approach also support a strong inhibitory effect of casuarinin on target proteins. Casuarinin's effective binding to these proteins lays the groundwork for the development of broad-spectrum drugs as well as the understanding of the underlying mechanism against cardiovascular diseases through in vivo and clinical studies.

    See More

  1. Keywords:

External Sources

  1. View Full Text
  2. DOI: 10.3390/molecules28031046
  3. PMID: 36770716
  4. PMCID: PMC9920080
  5. PII : molecules28031046

Library Notes

  1. Fiscal Year: FY2022-2023
NCI at Frederick

You are leaving a government website.

This external link provides additional information that is consistent with the intended purpose of this site. The government cannot attest to the accuracy of a non-federal site.

Linking to a non-federal site does not constitute an endorsement by this institution or any of its employees of the sponsors or the information and products presented on the site. You will be subject to the destination site's privacy policy when you follow the link.

ContinueCancel