**Author details**

*Cheminformatics and Its Applications*

**2.1 Anticancer therapy design**

actual and potential anticancer drugs [6].

ing and molecular dynamic simulations [12–15].

**2.2 Parkinson's disease**

aggregation [7].

**2.3 Alzheimer's disease**

**2.4 Antimicrobial agents**

and topoisomerase IV [16–19].

**2. Applications of chemoinformatics in medicinal chemistry**

Novel druggable protein targets are a subject of research in order to develop new therapeutic strategies against various diseases (scleroderma, Alzheimer's disease, infections, etc.). Investigations include methods such as quantitative structureactivity relationships (QSAR), similarity search, pharmacophore modelling, molecular docking and dynamic simulations and toxicity assessment.

To fight against malignancies, new screening methods aim to identify and develop novel chemical antiproliferative agents, with promising results. As example, biomolecular modelling techniques are used to identify potential kinase inhibitor targets. The mitogen-activated protein kinase (MAPK) plays a key role in tumorigenesis; that is why it is considered a priority druggable target candidate for anticancer therapy. The interactions of cancer-related MAPK kinases and potential inhibitors are investigated by in silico tools. Molecular docking calculations are employed to predict the inhibitor-bound active sites and the binding modes for

Researchers' efforts to improve medication for Parkinson's disease benefit from chemoinformatics and molecular docking tools to identify new potential neuroprotective compounds able to effectively treat the disease, by inhibition of oligomerization process of α-synuclein protein. By computational techniques, the protein in its dimer and oligomer forms can be studied, and multiple molecules are subject of computational simulations in order to identify potential inhibitors of α-synuclein

Chemoinformatics approaches including molecular docking, dynamic simulations, lead optimization and quantum chemical characterisation are used to achieve the inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes, responsible for cholinergic dysfunctions associated with the cognitive and behavioural abnormalities in dementing illness, in order to design and develop new therapeutic agents against this disease [8–11]. Other approaches focus on the amyloid-beta aggregation process, trying to stop the formation of neurotoxic species, and the design of new inhibitors, the study being also facilitated by computational techniques such as QSAR modelling and assessment of inhibition efficiency by predicting stability and binding modes of potential inhibitors through combined computational techniques including structure-activity relationships analysis, dock-

Researchers focus their studies to block the activity of DNA gyrase and topoisomerase IV, which are essential bacterial enzymes involved in replication and recombination processes. The design of novel antibacterial agents that act against these enzymes can be realised by molecular docking techniques and bioactivity evaluation. That is the case of quinolones, which act equally against DNA gyrase

**4**

Amalia Stefaniu

Department of Pharmaceutical Biotechnologies, National Institute of Chemical Pharmaceutical Research and Development (ICCF), Bucharest, Romania

\*Address all correspondence to: astefaniu@gmail.com

© 2020 The Author(s). Licensee IntechOpen. This chapter is distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/ by/3.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
