In-silico Methods of Drug Design: Molecular Simulations and Free Energy Calculations

  • Fortunatus Chidolue Ezebuo
  • Prem P. Kushwaha
  • Atul K. Singh
  • Shashank Kumar
  • Pushpendra Singh


The main aim of in silico drug design approaches is to take the best chemical substances to wet laboratory investigation through the reduction of cost and last stage attrition. In silico drug design approaches can utilize natural products and their semi-synthetic derivatives as starting material for discovery/design of small molecule drugs. The application of computers and computational approaches help in all areas of drug discovery and create the core of structure-based drug design.



We would like to thank Central University of Punjab, Bathinda, Punjab, (India) and Director in-charge, National Institute of Pathology, New Delhi (India) for supporting this study with infrastructural requirements. This study was also supported by a Centenary-Post Doctoral Research Fellowship Grant-in-Aid from the Indian Council of Medical Research (ICMR), Government of India awarded to PS.

Conflict of Interest

The authors declare that no financial or commercial conflict of interest.


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Copyright information

© Springer Nature Singapore Pte Ltd. 2019

Authors and Affiliations

  • Fortunatus Chidolue Ezebuo
    • 1
  • Prem P. Kushwaha
    • 2
  • Atul K. Singh
    • 2
  • Shashank Kumar
    • 2
  • Pushpendra Singh
    • 3
  1. 1.Department of Biochemistry, College of Natural and Applied SciencesChrisland UniversityAbeokutaNigeria
  2. 2.Department of Biochemistry and Microbial SciencesCentral University of PunjabBathindaIndia
  3. 3.Tumor Biology LaboratoryNational Institute of PathologyNew DelhiIndia

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