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Medicinal plant phytochemicals and their inhibitory activities against pancreatic lipase: molecular docking combined with molecular dynamics simulation approach.

Author information

Affiliations

  • 1. Department of Bioinformatics & Biotechnology , Government College University Faisalabad (GCUF) , Faisalabad , Pakistan.
      Authors
    • Ahmed B 1
    • Ali Ashfaq U 1
    (2 authors)
  • 2. Department of Pharmaceutical and Pharmacological Sciences , Rega Institute for Medical Research, Medicinal Chemistry, University of Leuven , Leuven , Belgium.
      Authors
    • Usman Mirza M 2
    (1 author)

ORCIDs linked to this article

Natural Product Research, 26 Apr 2017, 32(10):1123-1129
https://doi.org/10.1080/14786419.2017.1320786 PMID: 28446025 

Abstract 

Obesity is the worst health risk worldwide, which is linked to a number of diseases. Pancreatic lipase is considered as an affective cause of obesity and can be a major target for controlling the obesity. The present study was designed to find out best phytochemicals against pancreatic lipase through molecular docking combined with molecular dynamics (MD) simulation. For this purpose, a total of 3770 phytochemicals were docked against pancreatic lipase and ranked them on the basis of binding affinity. Finally, 10 molecules (Kushenol K, Rosmarinic acid, Reserpic acid, Munjistin, Leachianone G, Cephamycin C, Arctigenin, 3-O-acetylpadmatin, Geniposide and Obtusin) were selected that showed strong bonding with the pancreatic lipase. MD simulations were performed on top five compounds using AMBER16. The simulated complexes revealed stability and ligands remained inside the binding pocket. This study concluded that these finalised molecules can be used as drug candidate to control obesity.

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Read article at publisher's site: https://doi.org/10.1080/14786419.2017.1320786

Read article for free, from open access legal sources, via Unpaywall: https://lirias.kuleuven.be/bitstream/123456789/588617/3/Medicinal%20plant%20phytochemicals%20and%20their%20inhibitory%20activities%20against%20pancreatic%20lipase%20molecular%20docking%20combined%20with%20molecular%20dynamics%281%29.pdfUnpaywall

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