Computational Methods for Multi-Target Drug Designing Against Mycobacterium tuberculosis

  • Gaurava Srivastava
  • Ashish Tiwari
  • Ashok SharmaEmail author
Part of the Methods in Pharmacology and Toxicology book series (MIPT)


Despite the availability of several drugs, Mycobacterium tuberculosis is still a big concern for public health. Such situation exists because of continuous emergence of TB-resistant strains. Possible reasons of developing resistance include long therapy and combination therapy. Therefore new potential leads are needed to be identified, and at the same time, the number of drugs in the combination therapy should also be reduced that will make administration of drug doses easier. In the present scenario, developing drug having the ability to interact with multiple targets, simultaneously, is a promising approach to treat the complicated diseases. These multi-target drug therapies have advantage of improved safety profile and high drug efficacy with easier administration over the single-target drug therapies. Many of in silico methods have been applied to reach different polypharmacologically directed drug designing, mainly for multi-target drug designing. In this chapter, we have discussed about the available strategies for computational multi-target drug designing with their advantages and disadvantages. We have also discussed an easy, fast, and equally accurate method for multi-target drug designing against the Mycobacterium tuberculosis.


De novo methods Docking FEL MDR-TB MM-PBSA Molecular dynamics simulation Multi-target drug designing Mycobacterium tuberculosis PCA Pharmacophore 



Bacillus Calmette-Guerin




Drug-drug interactions


Directly observed short-course chemotherapy






Free energy landscape




Interferon-gamma release assay




Multidrug resistant


Mycobacterium tuberculosis


Ordinary differential equation


Para-amino salicylate


Principal component analysis




Radius of gyration




Root mean square deviation


Root mean square fluctuation


Solvent-accessible surface area


Steered molecular dynamics




Totally drug resistant


Tuberculin skin test


Extensively drug resistant



G.S. and A.T. are thankful to ICMR, New Delhi, for their ICMR-SRF and ICMR-RA fellowship. Authors are also thankful to BTISnet program of DBT, New Delhi.


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Authors and Affiliations

  • Gaurava Srivastava
    • 1
  • Ashish Tiwari
    • 1
  • Ashok Sharma
    • 1
    Email author
  1. 1.Biotechnology DivisionCSIR-Central Institute of Medicinal and Aromatic PlantsLucknowIndia

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