Structure-Based Drug Design with a Special Emphasis on Herbal Extracts

  • D. VelmuruganEmail author
  • N. H. V. Kutumbarao
  • V. Viswanathan
  • Atanu Bhattacharjee
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 27)


Structure-based drug design (SBDD) is a computational analysis of identifying ligands which can potentially inhibit the target. SBDD is a cluster of methods and modules which reduces the cost and time spent on experimental procedures. SBDD plays a crucial role in preclinical drug development procedures. There is a vast development in techniques and methods related to theoretical physics and chemistry, computers processers, and pharmacokinetic analysis which helps in elucidating the biological role of ligands and their receptors. Here, the general theoretical backgrounds of various SBDD and simulation approaches employed are discussed. These methods are also discussed with respect to the identification of potential drug-like molecules from natural sources to control human ailments.


Docking Molecular simulations Pharmacophore Force field Crystallography Natural products 



The authors would like to thank Dr. C. Ramakrishnan, Postdoctoral Fellow, Department of Biotechnology, Indian Institute of Technology Madras, Chennai, for his kind help in the revising of the manuscript.


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Copyright information

© Springer Nature Switzerland AG 2019

Authors and Affiliations

  • D. Velmurugan
    • 1
    Email author
  • N. H. V. Kutumbarao
    • 1
  • V. Viswanathan
    • 1
  • Atanu Bhattacharjee
    • 2
  1. 1.CAS in Crystallography and Biophysics, University of MadrasChennaiIndia
  2. 2.Department of Biotechnology & BioinformaticsNorth-Eastern Hill UniversityShillongIndia

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