In Situ Characterization of Lopinavir by ATR-FTIR Biospectroscopy


Lopinavir is an antiretroviral of the protease inhibitor class (Figure 1 and Figure 2). It is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir (lopinavir/ritonavir). In the current research, the stimulated ATR-FTIR biospectroscopy of liquid sample of Lopinavir was investigated. The stimulated ATR-FTIR diffractions emitted through focusing the second harmonic laser beam Nd:YAG into the sample were recorded by Echelle spectrometer and ICCD detector. Increasing the energy of laser beam from 2.6 (mJ) to 16 (mJ) led to increase in stimulated ATR-FTIR signal but after breakdown threshold of liquid sample, further increasing energy led to the decrease in stimulating ATR-FTIR signals and for energies higher than 20 (mJ), they were disappeared.

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Heidari, A. (2020) In Situ Characterization of Lopinavir by ATR-FTIR Biospectroscopy. Computational Chemistry, 8, 27-42. doi: 10.4236/cc.2020.83004.

Figure 2. Ball-and-stick model of a Lopinavir molecule, C37H48N4O5 was found in the crystal structure of HIV-1 protease in complex with Lopinavir, reported in [1] (PDB entry: 1MUI; PDB ligand entry: AB1; PDBe ligand entry: AB1). Colour code: Carbon, C: grey Hydrogen, H: white Nitrogen, N: blue Oxygen, O: red Model manipulated and image generated in CCDC Mercury 3.8.


1. Introduction

ATR-FTIR biospectroscopy is a vibration biospectroscopy based on the influence of ATR-FTIR [2] - [17]. The influence of ATR-FTIR is elastically diffracting the electromagnetic ray due to rotational and vibrational transitions in molecules and its characteristic is changing the energy of diffracted beam photons compared to incident beam [18] - [33]. The difference between wavelength of incident beam light and diffracted light is related to molecular vibrations and is considered as exclusive “chemical finger print” of sample and can be used in identification of molecular compounds on a surface, into a liquid or into the air [34] - [49].

The stimulated ATR-FTIR diffraction is a non-linear effect [50] - [65]. If the pumping intensity exceeds the threshold of this effect, it observes [66] - [81]. The pumping threshold limit for stimulated ATR-FTIR depends on ATR-FTIR active material [82] - [98]. Regarding the spectral characteristics, stimulated ATR-FTIR can be distinguished from normal ATR-FTIR [1] [99] [100] [101] [102] [103]. While the intensity of ATR-FTIR bands are several times smaller than pumping laser intensity in normal ATR-FTIR, the intensity of ATR-FTIR bands in stimulated ATR-FTIR can be similar to laser intensity and for most materials, only strongest ATR-FTIR bands of material are intensified and are dominant in the recorded spectrum of material.

In the current research, the stimulated ATR-FTIR spectrum is obtained through pumping the second harmonic beam laser Nd:YAG and it is performed by a spectrometer and detector. The resulted spectra and their characteristics are investigated here.

The severe acute respiratory syndrome (SARS) is a life threatening viral infection caused by a positive, single stranded RNA virus from the enveloped coronaviruse family. Associated with fever, cough, and respiratory complications, the illness causes more than 15% mortality worldwide. So far, there is no remedy for the illness except supportive treatments. However, the main viral proteinase has recently been regarded as a suitable target for drug design against SARS infection due to its vital role in polyproteins processing necessary for coronavirus reproduction.

The present in silico study was designed to evaluate the effects of anti-HIV-1 proteases inhibitors, approved for clinical applications by US FDA, on SARS proteinase inhibition.

In the present study, docking and molecular dynamic experiments were applied to examine the effect of inhibitors on coronavirus proteinase under physiological conditions of similar pH, temperature, and pressure in aqueous solution. Hex software version 5.1 and GROMACS 4.5.5 were used for docking analysis throughout this work.

The calculated parameters such as RMSD, RMSF, MSD, dipole moment, diffusion coefficient, binding energy, and binding site similarity indicated effective binding of inhibitors to SARS proteinase resulting in their structural changes, which coincide with proteinase inhibition.

The inhibitory potency of HIV-1 protease inhibitors to cronovirus proteinase was as follows: LPV > RTV > APV > TPV > SQV. Lopinavir and Saquinavir were the most and the least powerful inhibitors of cronovirus proteinase, respectively.

2. Experimental Arrangement

The experimental arrangement used in the current study is schematically shown in Figure 3. The first harmonic bicolor mirror reflects 1064 nm but passes the second harmonic one. As a result, the first harmonic removes from laser beam. The second harmonic laser Nd:YAG with wavelength of 532 nm and pulse width of 8 ns interacts with the sample after passing through bicolor mirror and lens with focal length of 3.5 cm. The resulted emissions from this interaction filters by an optical system consisting of some lens and optical fiber conducts to Eschelle spectrometer. The necessary time range for collecting spectra and its start time in ICCD detector controls by delayer device. Optical emissions of sample collect and intensifies from the striking moment of laser to sample until 5 ms after that moment. Test was repeated five times for each energy level for laser energy from 2.4 mJ to 29 mJ.

Figure 3. Schematic of stimulated ATR-FTIR biospectroscopy test arrangement.

3. Results and Discussion

Figure 4 shows the normal and stimulated ATR-FTIR spectra. Normal ATR-FTIR spectrum can be obtained when laser beam is not focused on the sample. When laser beam focuses on sample using a lens, non-linear effects stimulate and stronger bands of ATR-FTIR spectrum intensify up to some levels of laser intensity.

By increasing the energy of laser beam, the intensity of main bands of 3333 cm1 and 3563 cm1 also are increased and for energy levels higher than 8 mJ, anti-Stokes ATR-FTIR band corresponding to 3333 cm1 intensifies in the spectrum and can be observed at left hand side of laser line in ATR-FTIR shift of −3333 cm1. Recording the anti-Stokes band necessitates the occupation of corresponding vibration level through diffraction of Stokes ATR-FTIR (Table 1).

By more increasing the energy level higher than 16 mJ, all four graphs of Figure 5 shows reduction in intensity. The reason for this reduction is creation of spark in the Lopinavir liquid due to increase in energy of laser more than the breakdown threshold of liquid. As a result of this spark, which creates in the center of liquid, laser beam absorbs by liquid and some part of it diffracts and only this part plays a role in creation of stimulated ATR-FTIR. By increasing the energy, beam has higher contribution in making the spark and the diffracted emission which reaches to detector decreases.

4. Conclusions, Summary, Useful Suggestions, Outlook, Perspective and Future Studies

The stimulated ATR-FTIR biospectroscopy test was performed for liquid sample of Lopinavir. The main band at 3333 cm1 shows an intensity level comparable to pumping laser intensity. The intensity of stimulated ATR-FTIR spectrum at

Table 1. ATR-FTIR modes for Lopinavir.

Figure 4. (a) Normal and (b) stimulated ATR-FTIR spectra for Lopinavir.

Figure 5. Peak intensity (a) band 1593 cm−1, (b) 1927 cm−1, (c) band 3333 cm−1, (d) band 3563 cm−1 and (e) band −3333 cm−1 based on increase in energy level of beam focused on the liquid.

16 mJ energy level is the highest intensity in this test and more increasing the energy level reduces the intensity of spectrum. The reason for this reduction is creation of spark in the Lopinavir liquid due to increase in energy of laser more than the breakdown threshold of Lopinavir.

Taking into consideration our findings and the available clinical evidence on the usefulness of anti-HIV-1 protease inhibitors for SARS infection treatment, tested inhibitors can be ranked based on their inhibitory potency as follows: LPV < RTV < APV < TPV < SQV. In the absence of even a single effective drug for SARS treatment, our findings represent a promising pharmaceutical perspective for the disease therapy via Mpro inhibition.

Conflicts of Interest

The authors declare no conflicts of interest.


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[84] Heidari, A. (2017) Sedative, Analgesic and Ultrasound-Mediated Gastrointestinal Nano Drugs Delivery for Gastrointestinal Endoscopic Procedure, Nano Drug-Induced Gastrointestinal Disorders and Nano Drug Treatment of Gastric Acidity. Research and Reports in Gastroenterology, 1, 1.
[85] Heidari, A. (2017) Synthesis, Pharmacokinetics, Pharmacodynamics, Dosing, Stability, Safety and Efficacy of Orphan Nano Drugs to Treat High Cholesterol and Related Conditions and to Prevent Cardiovascular Disease under Synchrotron Radiation. Journal of Pharmaceutical Sciences & Emerging Drugs, 5, e104.
[86] Heidari, A. (2017) Non-Linear Compact Proton Synchrotrons to Improve Human Cancer Cells and Tissues Treatments and Diagnostics through Particle Therapy Accelerators with Monochromatic Microbeams. Journal of Cell Biology and Molecular Science, 2, 1-5.
[87] Heidari, A. (2017) Design of Targeted Metal Chelation Therapeutics Nanocapsules as Colloidal Carriers and Blood-Brain Barrier (BBB) Translocation to Targeted Deliver Anti-Cancer Nano Drugs into the Human Brain to Treat Alzheimer’s Disease under Synchrotron Radiation. Journal of Nanotechnology & Material Science, 4, 1-5.
[88] Gobato, R. and Heidari, A. (2017) Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi2SeSi. Science Journal of Analytical Chemistry, 5, 76-85.
[89] Heidari, A. (2017) Different High-Resolution Simulations of Medical, Medicinal, Clinical, Pharmaceutical and Therapeutics Oncology of Human Lung Cancer Translational Anti-Cancer Nano Drugs Delivery Treatment Process under Synchrotron and X-Ray Radiations. Journal of Medical Oncology, 1, 1.
[90] Heidari, A. (2017) A Modern Ethnomedicinal Technique for Transformation, Prevention and Treatment of Human Malignant Gliomas Tumors into Human Benign Gliomas Tumors under Synchrotron Radiation. American Journal of Ethnomedicine, 4, 10.
[91] Heidari, A. (2017) Active Targeted Nanoparticles for Anti-Cancer Nano Drugs Delivery across the Blood-Brain Barrier for Human Brain Cancer Treatment, Multiple Sclerosis (MS) and Alzheimer’s Diseases Using Chemical Modifications of Anti-Cancer Nano Drugs or Drug-Nanoparticles through Zika Virus (ZIKV) Nanocarriers under Synchrotron Radiation. Journal of Medicinal Chemistry and Toxicology, 2, 1-5.
[92] Heidari, A. (2017) Investigation of Medical, Medicinal, Clinical and Pharmaceutical Applications of Estradiol, Mestranol (Norlutin), Norethindrone (NET), Norethisterone Acetate (NETA), Norethisterone Enanthate (NETE) and Testosterone Nanoparticles as Biological Imaging, Cell Labeling, Anti-Microbial Agents and Anti-Cancer Nano Drugs in Nanomedicines Based Drug Delivery Systems for Anti-Cancer Targeting and Treatment. Parana Journal of Science and Education, 3, 10-19.
[93] Heidari, A. (2017) A Comparative Computational and Experimental Study on Different Vibrational Biospectroscopy Methods, Techniques and Applications for Human Cancer Cells in Tumor Tissues Simulation, Modeling, Research, Diagnosis and Treatment. Open Journal of Analytical and Bioanalytical Chemistry, 1, 14-20.
[94] Heidari, A. (2017) Combination of DNA/RNA Ligands and Linear/Non-Linear Visible-Synchrotron Radiation-Driven N-Doped Ordered Mesoporous Cadmium Oxide (CdO) Nanoparticles Photocatalysts Channels Resulted in an Interesting Synergistic Effect Enhancing Catalytic Anti-Cancer Activity. Enzyme Engineering, 6, 1.
[95] Heidari, A. (2017) Modern Approaches in Designing Ferritin, Ferritin Light Chain, Transferrin, Beta-2 Transferrin and Bacterioferritin-Based Anti-Cancer Nano Drugs Encapsulating Nanosphere as DNA-Binding Proteins from Starved Cells (DPS). Modern Approaches in Drug Designing, 1, MADD.000504.
[96] Heidari, A. (2017) Potency of Human Interferon β-1a and Human Interferon β-1b in Enzymotherapy, Immunotherapy, Chemotherapy, Radiotherapy, Hormone Therapy and Targeted Therapy of Encephalomyelitis Disseminate/Multiple Sclerosis (MS) and Hepatitis A, B, C, D, E, F and G Virus Enter and Targets Liver Cells. Journal of Proteomics & Enzymology, 6, e109.
[97] Heidari, A. (2017) Transport Therapeutic Active Targeting of Human Brain Tumors Enable Anti-Cancer Nanodrugs Delivery across the Blood-Brain Barrier (BBB) to Treat Brain Diseases Using Nanoparticles and Nanocarriers under Synchrotron Radiation. Journal of Pharmacy and Pharmaceutics, 4, 1-5.
[98] Heidari, A. and Brown, C. (2017) Combinatorial Therapeutic Approaches to DNA/RNA and Benzylpenicillin (Penicillin G), Fluoxetine Hydrochloride (Prozac and Sarafem), Propofol (Diprivan), Acetylsalicylic Acid (ASA) (Aspirin), Naproxen Sodium (Aleve and Naprosyn) and Dextromethamphetamine Nanocapsules with Surface Conjugated DNA/RNA to Targeted Nano Drugs for Enhanced Anti-Cancer Efficacy and Targeted Cancer Therapy Using Nano Drugs Delivery Systems. Annals of Advances in Chemistry, 1, 61-69.
[99] Heidari, A. (2017) High-Resolution Simulations of Human Brain Cancer Translational Nano Drugs Delivery Treatment Process under Synchrotron Radiation. Journal of Translational Research, 1, 1-3.
[100] Heidari, A. (2017) Investigation of Anti-Cancer Nano Drugs’ Effects’ Trend on Human Pancreas Cancer Cells and Tissues Prevention, Diagnosis and Treatment Process under Synchrotron and X-Ray Radiations with the Passage of Time Using Mathematica. Current Trends in Analytical and Bioanalytical Chemistry, 1, 36-41.
[101] Heidari, A. (2017) Pros and Cons Controversy on Molecular Imaging and Dynamics of Double-Standard DNA/RNA of Human Preserving Stem Cells-Binding Nano Molecules with Androgens/Anabolic Steroids (AAS) or Testosterone Derivatives through Tracking of Helium-4 Nucleus (Alpha Particle) Using Synchrotron Radiation. Archives of Biotechnology and Biomedicine, 1, 67-100.
[102] Heidari, A. (2017) Visualizing Metabolic Changes in Probing Human Cancer Cells and Tissues Metabolism Using Vivo 1H or Proton NMR, 13C NMR, 15N NMR and 31P NMR Spectroscopy and Self-Organizing Maps under Synchrotron Radiation. SOJ Materials Science & Engineering, 5, 1-6.
[103] Heidari, A. (2017) Cavity Ring-Down Spectroscopy (CRDS), Circular Dichroism Spectroscopy, Cold Vapour Atomic Fluorescence Spectroscopy and Correlation Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues with the Passage of Time under Synchrotron Radiation. Enliven: Challenges in Cancer Detection and Therapy, 4, e001.

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