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Bhupender Nehra, Manoj Kumar
✶
, Pooja A. Chawla,
and Viney Chawla
✶
13 Role of spectroscopy in drug discovery
Abstract: Spectroscopy is an essential tool for drug discovery because it sheds light on
the dynamics, interactions, and structures of molecules. It is employed to assess a
compound’s stability, purit y, and composition as well as to comprehend how it be-
haves in biological systems. In this sequence, many methods are available to help in
identifying compounds, determine their three-dimensional structures, and optimize
lead candidates with better safety profile along with higher efficacy. These methods
include Nuclear Magnetic Resonance, Infrared, UV-Visible, and Mass Spectrometry.
These elemental analyses help to assess the adverse effects of drugs by identifying
metabolic products and bio-markers that suggest negative consequences. Moreover,
spectroscopic techniques are used to evaluate the quality and purity of synthesized
molecules. Isolation as well as quantification of contaminants and impurities in phar-
macological compounds is made possible by hyphenated techniques such as High-per-
formance liquid chromatography coupled with MS detection. The current book chapter
primarily focuses on the diverse role that spectroscopy plays in drug discovery, from
early compound screening to thorough molecular characterization.
Keywords: Spectroscopy, Drug, NMR, Characterization, Structure
13.1 Introduction
Drug discovery remains one of the keen areas to emphasize over, with the development
of pharmaceutical research. Due to the lack of available therapeutic agents in market
as effective and nondisplaceable treatment of several disease accompanying the public
worldwide, drug discovery became a decisive act to save the lives [1, 2]. At present, sci-
entists work diligently to design and develop new biologically active molecules to tackle
various diseases in order to save the living beings. Further, there are many instrumen-
tal techniques widely utilized by researchers to validate the structural characteristics of
✶
Corresponding author: Manoj Kumar, Department of Pharmaceutical Sciences, Guru Jambheshwar
University of Science and Technology, Hisar 125001, Haryana, India
✶
Corresponding author: Viney Chawla, University Institute of Pharmaceutical Sciences and Research,
Baba Farid University of Health Sciences, Faridkot 151203, Punjab, India,
email: drvineychawla@gmail.com
Bhupender Nehra, Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science
and Technology, Hisar 125001, Haryana, India
Pooja A. Chawla, University Institute of Pharmaceutical Sciences and Research, Baba Farid University
of Health Sciences, Faridkot 151203, Punjab, India
https://doi.org/10.1515/9783111207117-013
https://t.me/med1917
synthesized compounds like spectroscopy and X-ray-mediated crystallography [3].
Among all, spectroscopy is a very useful instrumental methodology to attain structural
characterization of developed molecules in a much accurate manner. Nowadays, spec-
tral data is widely exploited by researchers as a requisite utensil in the diverse fields of
drug discovery. Spectral data of any particular compound helps to generate molecular
confirmation as well as to explore the interaction sites of molecules toward the various
target proteins. Research evidenced that the unique utilities of spectral information
such as to predict the intermolecular interactions and atomic confirmation are avail-
able in the entire chemical structure. This information can be collected through the use
of spectral data followed by the development of structure-based drug design (SBDD) as
well as fragment-based drug design (FBDD) [4–6]. In addition, spectroscopy is not de-
pendent of functions possessed by target proteins which indeed in case of all types of
bioassays. The compounds which hold the crucial binding pattern toward the target
protein can be explored in the lead identification and optimization stage of drug discov-
ery. However, there are certain limitations prior to ligand–protein binding studies like
molecular size, concentration, phase solubility, and chemical stability [7]. After all these
limitations, spectroscopic screening can easily detect the conformational alterations of
ligand even after temporary binding interactions within the active site of receptor. As
there are numerous stages of drug discovery that must be surpassed by a molecule to
achieve the marketing approval since new drug application. In this regard, there are
many advantageous implications of spectroscopy because this instrumental technique
tethered the detectable strength of both ligand as well as receptor-observed screening
methods in constructive manner as discussed in Figure 13.1. Target-based screening
technique overcomes the nonselective ligand binding while it helps to predict the
available binding poc kets for ligands that support the advancements in structure-
based lead optimization strategy [8]. Target-based drug delivery approach c an be ef-
fectively improved through advancements in the drug delivery systems as well as
target identification tools. To achieve this goal in a more sophisticated way, drug
delivery methodologies may characterize and inspected through the incorporation
of spectroscopic techniques like Raman spectroscopy, infrared (IR) spectroscopy, nu-
clear magnetic spectroscopy (NMS), and mass spectrometry [9].
Various spectral data may well be exploited by scientists to confirm the structural
alteration in order to understand the drug release mechanisms that lead to impart a
significant biological action. Drug discovery may effectively be transfigured by the sci-
entists working in the research and development section through the exposure of spec-
troscopic techniques [10]. A researcher can provide the keen intuition toward several
valuable fundamentals of drug discovery that includes the structure of molecules, tar-
get site interactions and favorable metabolic pathway. Spectroscopy provides the dis-
cernment regarding the screening of best fit biological compounds. Spectroscopy
undoubtedly remains one of the most precious tools along with the advancements in
various fields of pharmaceutical research till date. It significantly triggers the discovery
of effective and prominent biological agents to ameliorate the healthcare initiatives. In
320 Bhupender Nehra et al.
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contrast to spectroscopy, X-ray crystallography is the most valuable nondestructiv e
technique to afford the idea associated with atomic confirmations of any crystalline
sample, crystallinity, and its defects in atomic arrangements [11–13]. Also, certain com-
monly used drug discovery methodologies lead to develop lead candidate amongst a li-
brary of compounds as shown in Figure 13.2.
Drug discovery is very complicated and time-consuming process which is generally
carried out for many years from the date of filing the project until market approval.
Researchers are giving their maximal efforts to generate the novel lead molecules
Figure 13.1: Role of spectroscopic techniques at early stages of drug discovery.
Figure 13.2: Various drug discovery methods to develop lead molecule.
13 Role of spectroscopy in drug discovery 321
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that may be able to inhibit certain enzymes, proteins, or biological pathways because
their inhibition leads to have certain therapeutic effects in body. Drug discovery ini-
tiates with the identification and validation of suitable target followed by the search
of lead candidates that possess the significant interaction toward binding regions of
target macromolecule [14, 15]. From initial screening of molecules within the binding
domain of receptor, these lead molecules further subjected for preclinical as well as
clinical investigation. Hence, among many molecules, few numbers of molecules gen-
erally surpass the initial stages of drug discovery and ultimately most potent com-
pound reaches its final stage since the new drug application [16]. In the selection of
lead candidates, spectroscopy has a crucial impact over drug discovery process as it
corroborates the atomic arrangement, presence of different functional groups, loca-
tion of various substituted atoms in entire chemical structure, intermolecular interac-
tions, and many more structural characteristics [16, 17]. There are many spectroscopic
techniques that are employed time to time for elucidating the structural compositions
of any chemical compounds such as ultraviolet–visible (UV–vis) spectroscopy, IR spec-
troscopy, 1D and 2D nuclear magnetic resonance (NMR) spectroscopy, mass spectrom-
etry (MS), fluorimetry, and atomic absorption spectroscopy [18]. Apart from different
spectroscopies, X-ray crystallography is also used most commonly to predict the struc-
tural information like atomic arrangement in the crystalline samples. Among these,
some spectroscopies are very useful for researcher due to t heir diverse importance
for structural characterization of designed molecules [19]. In this context, IR spectros-
copy is widely exploited for the determination of different functional groups available
in chemical structure of compounds. Further, NMR spectral data is much valuable for
the identification of different atoms (
1
H,
13
C,
19
F, and
31
P) along with their specified
allocation in whole chemical structure. Moreover, MS or its high-resolution technique,
that is, HR-MS, is widely used by researchers to validate the final structure of mole-
cules by considering its molecular mass as well as fragmentation pattern [20, 21]. In
this manner, spectroscopic techniques possess several principles implications as spec-
ified in Figure 13.3.
Apart from these spectroscopic methods, X-ray diffraction crystallography elicited
its significances over almost spectroscopies in case of crystalline samples as it authen-
ticates the atomic arrangement of crystals in more prominent way through diffraction
of X-rays [22]. Although hyphenated techniques of these spectroscopies, such as LC-
MS, GC-MS, LC-Fourier transform IR spectroscopy, LC-NMR, and CE-MS, have caught
the interest of most of the researchers due to their collective strength of both chro-
matographic separation as well as spectroscopically structural elucidation of chemical
compounds. Therefore, spectroscopy is profound to have numerous applications in
drug discovery due to their significances to elucidate the structural features of partic-
ular compound [22, 23]. Various important techniques and applications of spectros-
copy at different stages of drug discovery are described below.
322 Bhupender Nehra et al.
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13.1.1 Identification and validation of suitable drug targets
Drug targets are generally macromolecules like enzyme or proteins with multiple binding
sitesbyvirtueofwhichtheiridentificationaswellasauthenticationisnotpossiblewith-
out utilization of spectroscopic techniques. These proteins or enzymes have different
structural units which can be easily corroborated in 3D pattern through NMR and X-ray
crystallographic studies [24]. By taking the structural composition of suitable targets,
SBDD strategy can be implicated to develop novel molecules that may interact more fruit-
fully toward target site than existing ones. Hence, spectroscopies play a vital role over
the selection and validation of drug targets followed by the design and development of
potent molecules that appeared to have optimum therapeutic response [24, 25].
Figure 13.3: Numerous significances of spectroscopic techniques in drug discovery.
13 Role of spectroscopy in drug discovery 323
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