**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.

#### **2.1 Anticancer therapy design**

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 actual and potential anticancer drugs [6].

#### **2.2 Parkinson's disease**

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 aggregation [7].

#### **2.3 Alzheimer's disease**

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, docking and molecular dynamic simulations [12–15].

#### **2.4 Antimicrobial agents**

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 and topoisomerase IV [16–19].

**5**

**Author details**

molecules.

**of abuse**

Amalia Stefaniu

*Prologue: Deep Insights of Chemical Structures by Chemoinformatics Tools, Let's Think Forward!*

*Pharmacokinetics/ADMET properties* such as absorption, distribution, metabolism, excretion and toxicity of designed structures are assessed through computational approaches too, aiming to predict the therapeutic potential of the lead compound. Biochemical properties and drug-likeness according Lipinski's rule of five (RO5) [20] and the molecular flexibility, as key descriptors to describe the oral bioavailability of drugs, are also predicted using computational tools. Thus, computer-aided drug design, coupled with in silico ADMET studies, helps to select the drug candidate molecules with possible better efficacy and less side effects (poor hepatotoxic effects).

**3. Application in identification and quantification of substances** 

Recent researches report the application of chemometric tools in correlation with spectrometric techniques (near-infrared spectroscopy) for onsite analysis of cannabinoids or amphetamine compounds (with portable and handheld NIR devices). The chemometric tools allow the user to compare collection of spectra, to develop prediction models and to achieve a real-time detection of sample contamination. Such method could become an alternative way of detection of illicit drugs, determined in oral fluids, being non-invasive, rapid and accurate test, completely automated [21, 22].

Food chemical data sets can be manipulated and analysed also by computational resources similar with those for drugs and nutraceuticals. The interest in this area is growing because of the food-related industrial challenges. Thus, an emerging field of research has arisen: foodinformatics [23]. In silico quantitative approaches are used to assess genotoxicity and carcinogenicity of food additives (flavours, colourants, contaminants, etc.) or cosmetic ingredients [24–26], in the attempts of safety evaluation for the human health. All these computational approaches must

This section is a collection of advanced studies focusing on topics of interest in the context of chemoinformatics applications in drug discovery and design of new

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

© 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,

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

provided the original work is properly cited.

*DOI: http://dx.doi.org/10.5772/intechopen.91858*

**4. Applications in food chemistry**

be verified by in vitro methods.

*Prologue: Deep Insights of Chemical Structures by Chemoinformatics Tools, Let's Think Forward! DOI: http://dx.doi.org/10.5772/intechopen.91858*

*Pharmacokinetics/ADMET properties* such as absorption, distribution, metabolism, excretion and toxicity of designed structures are assessed through computational approaches too, aiming to predict the therapeutic potential of the lead compound. Biochemical properties and drug-likeness according Lipinski's rule of five (RO5) [20] and the molecular flexibility, as key descriptors to describe the oral bioavailability of drugs, are also predicted using computational tools. Thus, computer-aided drug design, coupled with in silico ADMET studies, helps to select the drug candidate molecules with possible better efficacy and less side effects (poor hepatotoxic effects).
