Ligand-Based Designing of Natural Products

  • Vandana Singh
  • Deepak Kumar
  • Sheemona Chowdhary
  • Kunal Maniar
  • Meenu Narwal
  • Rajasri Bhattacharyya
  • Dibyajyoti Banerjee


Cancer is the second leading cause of mortality according to the current WHO report, which states that 30–50% of cancer cases can be prevented by maintaining a healthy lifestyle. One of the ways to maintain a healthy lifestyle is by consumption of healthy food containing antioxidant molecules and enzymes. Curcumin and polyphenolic compounds are now proven as anticarcinogenic molecules. The structures of these molecules are the reason for their anticarcinogenic property. There are many compounds available in nature that may be used as anticancer or antioxidant molecules. Some of these molecules have similar chemical structures and some have different structures. Moreover, in the absence of the known 3D structure of the natural compound, design and optimization of lead molecules are based on physicochemical properties and quantitative structure activity relationships. In this chapter, ligand-based designing of naturally available anticarcinogenic molecules is discussed.


Phytochemicals Cancer Computer-aided drug design and discovery Structure-based method Ligand-based method Chemoprevention 



Epigallocatechin gallate


Reduced glutathione




Lipid peroxidation


Quantitative structure activity relationship


Reactive oxygen species


Superoxide dismutase


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Copyright information

© Springer Nature Singapore Pte Ltd. 2019

Authors and Affiliations

  • Vandana Singh
    • 1
  • Deepak Kumar
    • 1
  • Sheemona Chowdhary
    • 1
  • Kunal Maniar
    • 2
  • Meenu Narwal
    • 3
  • Rajasri Bhattacharyya
    • 1
  • Dibyajyoti Banerjee
    • 1
  1. 1.Department of Experimental Medicine & BiotechnologyPostgraduate Institute of Medical Education & ResearchChandigarhIndia
  2. 2.Department of PharmacologyPostgraduate Institute of Medical Education & ResearchChandigarhIndia
  3. 3.Department of BiotechnologyMaharishi Markandeshwar (Deemed to be University)AmbalaIndia

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