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In Silico Molecular Modelling: Key Technologies in the Drug Discovery Process to Combat Multidrug Resistance

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Antibacterial Drug Discovery to Combat MDR

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Abstract

Drug discovery using advanced computational biology approaches is an emerging field in medical science and holds the promise towards identification of new drugs. The multidrug resistance in bacterial strains is a matter of serious concern specifically related to the pathogens associated with public health. Numerous strategies have been developed in the recent past to combat the MDR concerns. However, still due to upcoming new evolution mechanisms of bacterial strains, the issue has been addressed only to a limited extent. Pertaining to the limitations of molecular techniques, multiple in silico approaches are in trend with great advancements. This chapter is focused toward the description on several in silico techniques for drug discovery with an idea of target identification, namely, virtual screening, molecular docking, MD simulation, QSAR and pharmacophore modelling. In addition to multi-target identification, the structural genomics has also been illustrated which involves the three-dimensional structure predictions of proteins for better understanding to design drugs against MDR.

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Authors and Affiliations

  1. Department of Biosciences, Integral University, Lucknow, India

    Garima Saxena & Preeti Bajpai

  2. Department of Bioengineering, Integral University, Lucknow, India

    Mala Sharma & Salman Akhtar

  3. Integral Institute of Agricultural Science & Technology, Integral University, Lucknow, India

    Faria Fatima

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  1. Garima Saxena
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  2. Mala Sharma
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  3. Faria Fatima
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  4. Preeti Bajpai
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  5. Salman Akhtar
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Correspondence to Preeti Bajpai or Salman Akhtar .

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Editors and Affiliations

  1. Agricultural Microbiology, Faculty of Agricultural Sciences, Aligarh Muslim University, Aligarh, Uttar Pradesh, India

    Iqbal Ahmad

  2. Institute of Ophthalmology, JN Medical College, Aligarh Muslim University, Aligarh, Uttar Pradesh, India

    Shamim Ahmad

  3. School of Medicine, Texas Tech University Health Sciences Center, Lubbock, TX, USA

    Kendra P. Rumbaugh

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Saxena, G., Sharma, M., Fatima, F., Bajpai, P., Akhtar, S. (2019). In Silico Molecular Modelling: Key Technologies in the Drug Discovery Process to Combat Multidrug Resistance. In: Ahmad, I., Ahmad, S., Rumbaugh, K. (eds) Antibacterial Drug Discovery to Combat MDR. Springer, Singapore. https://doi.org/10.1007/978-981-13-9871-1_10

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