Microcystin-LR Time-resolved Absorption and Resonance FT-IR and Raman Biospectroscopy and Density Functional Theory Investigation of Vibronic-mode ...
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Malaysian Journal of Chemistry, 2019, Vol. 21(1), 70-95
Microcystin-LR Time-resolved Absorption and Resonance FT-IR
and Raman Biospectroscopy and Density Functional Theory
Investigation of Vibronic-mode Coupling Structure in Vibrational
Spectra Analysis
Alireza Heidari1,2*, Jennifer Esposito1 and Angela Caissutti1
1Faculty of Chemistry, California South University, 14731 Comet St. Irvine,
CA 92604, USA
2American International Standards Institute, Irvine, CA 3800, USA
*Corresponding author (e-mail: Scholar.Researcher.Scientist@gmail.com;
Alireza.Heidari@calsu.us; Central@aisi-usa.org)
Microcystin-LR (MC-LR) is a toxin produced by cyanobacteria. It is the most toxic of the
microcystins. Parameters such as FT-IR and Raman vibrational wavelengths and intensities for
single crystal MC-LR are calculated using density functional theory and were compared with
empirical results. The investigation about the vibrational spectrum of cycle dimers in crystal with
carboxyl groups from each molecule of acid was shown that it led to create hydrogen bonds for
adjacent molecules. The current study aimed to investigate the possibility of simulating the
empirical values. Analysis of the vibrational spectrum of MC-LR was performed based on
theoretical simulation and FT-IR empirical spectrum and Raman empirical spectrum using density
functional theory in levels of HF/6–31G*, HF/6–31++G**, MP2/6–31G, MP2/6–31++G**,
BLYP/6–31G, BLYP/6–31++G**, B3LYP/6–31G and B3LYP6–31–HEG**. Vibration modes of
methylene, carboxyl acid, and phenyl cycle were separately investigated. The obtained values
confirmed high accuracy and validity of results obtained from calculations.
Molecular structure of microcystin–LR [1-42].
Key words: Vibronic structure; vibrational spectra analysis; density functional theory;
microcystin-LR; non-focal functions of Becke; correlation functions of Lee–Yang–Parr; time-
resolved absorption and resonance; FT-IR and Raman biospectroscopy.
Received: April 2019; Accepted: June 2019
71 Alireza Heidari, Jennifer Esposito Microcystin-LR Time-resolved Absorption and Resonance FT-IR
and Angela Caissutti and Raman Biospectroscopy and Density Functional Theory In-
vestigation of Vibronic-mode Coupling Structure in Vibrational
Spectra Analysis
Microcystin-LR (MC-LR) is a toxin produced by Harmonic vibrational wavenumbers were calculated
cyanobacteria. It is the most toxic of the microcystins. using the second degree of derivation to adjust
Density functional theory is one of the most powerful convergence on the potential surface as good as
calculation methods for electronic structures [5-7]. possible and to evaluate vibrational energies at zero
Numerous results have been previously studied and points. In optimized structures considered in the
indicate successful use of these methods [8-10]. The current study, virtual frequency modes were not
theory is one of the most appropriate methods for observed which indicated that the minimum potential
simulating the vibrational wavenumbers, molecular energy surface was correctly chosen. The optimized
structure as well as total energy. It may be useful to geometry was calculated by minimizing the energy
initially consider the calculated results by density relative to all geometrical quantities without forcing
functional theory using HF/6–31G*, HF/6–31++G**, any constraint on molecular symmetry. Calculations
MP2/6–31G, MP2/6–31++G**, BLYP/6–31G, were performed by Gaussian 09. The current
BLYP/6–31++G**, B3LYP/6–31G and B3LYP6–31– calculation was aimed to maximize structural
HEG** approach [11–16]. It should be noted that optimization using density functional theory. The
calculations are performed by considering one degree calculations of density functional theory were
of quantum interference as well as polarization effects performed by HF/6–31G*, HF/6–31++G**, MP2/6–
of 2d orbitals in interaction [17-337]. 31G, MP2/6–31++G**, BLYP/6–31G, BLYP/6–
31++G**, B3LYP/6–31G and B3LYP6–31–
DETAILS OF CALCULATIONS HEG** function in which non-focal functions of
Becke and correlation functions of Lee–Yang–Parr
All calculations of molecular orbital in the base of ab beyond the Franck–Condon approximation was used.
were performed by Gaussian 09. In the calculation After completion of optimization process, the second
process, the structure of microcystin–LR molecule order derivation of energy was calculated as a function
(Figure 1) was optimized, and FT-IR and Raman of core coordination and was investigated to evaluate
wavenumbers were calculated using HF/6–31G*, whether the structure was accurately minimized.
HF/6–31++G**, MP2/6–31G, MP2/6–31++G**, Vibrational frequencies used to simulate spectrums
BLYP/6–31G, BLYP/6–31++G**, B3LYP/6–31G presented in the current study was derived from these
and B3LYP6–31–HEG** base. All optimized second order derivatives. All calculations were
structures were adjusted with minimum energy. performed for a room temperature of 515 (K).
Figure1. Section of the microcystin-LR [43–93].72 Alireza Heidari, Jennifer Esposito Microcystin-LR Time-resolved Absorption and Resonance FT-IR
and Angela Caissutti and Raman Biospectroscopy and Density Functional Theory In-
vestigation of Vibronic-mode Coupling Structure in Vibrational
Spectra Analysis
VIBRATION ANALYSIS 1750–1795 cm–1 in Raman spectrum. In the current
paper, stretching vibration of carbonyl mode was at
Analysis of the vibrational spectrum of microcystin– 1807 cm–1 which is a mid-range value.
LR was performed based on theoretical simulation and
FT-IR empirical spectrum and Raman empirical Stretching and bending bands of hydroxyl can
spectrum using density functional theory in levels of be identified by width and band intensity which in turn
HF/6–31G*, HF/6–31++G**, MP2/6–31G, MP2/6– is dependent on bond length of hydrogen. In dimer
31++G**, BLYP/6–31G, BLYP/6–31++G**,
form of the hydrogen bond, stretching band of O–H is
B3LYP/6–31G and B3LYP6–31–HEG**. Vibration
of a strong Raman peak at 1377 cm–1 which is due to
modes of methylene, carboxyl acid, and phenyl cycle
were separately investigated. in-plain metamorphosis mode. Out-of-plain mode of
O–H group is a very strong mode of peak at 1059 cm–1
C–H stretching vibrations in single replacement of Raman spectrum. The stretching mode of C–O (H)
of benzene cycles are usually seen in band range of emerges as a mid-band of Raman spectrum at 1257
3210-3460 cm–1. Weak Raman bands are at 3199 cm–1 cm–1.
and 3212 cm–1. C–C stretching mode is a strong
Raman mode at 2009 cm–1. Raman weak band is seen Lattice vibrations are usually seen at the range
at 1683 cm–1, too. Bending mode of C–H is emerged of 0–700 cm–1. These modes are induced by rotary and
as a weak mode at 1408 cm–1 and 1207 cm–1 and a transferring vibrations of molecules and vibrations
strong band at 1291 cm–1 in Raman spectrum. Raman include hydrogen bond. Bands with low wavenumbers
is considerably active in the range of 1210–1460 cm–1 of hydrogen bond vibrations in FT-IR and Raman
which 1203 cm–1 indicates this issue.
spectrum (Figure 2) are frequently weak, wide and
unsymmetrical. Rotary lattice vibrations are frequently
C–H skew-symmetric stretching mode of
methylene group is expected at 3195 cm–1 and its stronger than transferring ones. Intra-molecular
symmetric mode is expected at 3009 cm–1. Skew- vibrations with low wavenumbers involving two-bands
symmetric stretching mode of CH2 in microcystin-LR O–H …O dimer at 98 cm–1, 203 cm–1 and 259 cm–1 are
has a mode in mid–range of Raman spectrum at 3110– attributed to a rotary moving of two molecules
3230 cm–1. When this mode is symmetric, it is at 3105 involving in-plain rotation of molecules against each
cm–1 and is sharp. The calculated wavenumbers of other.
higher modes are at 3073 cm–1 and 3103 cm–1 for
symmetric and skew-symmetric stretching mode of CONCLUSION AND SUMMARY
methylene, respectively.
Calculations of density functional theory using HF/6–
Scissoring vibrations of CH2 are usually seen at
31G*, HF/6–31++G**, MP2/6–31G, MP2/6–
the range of 1537–1591 cm–1 which often includes
mid-range bands. Weak bands at 1550 cm–1 are 31++G**, BLYP/6–31G, BLYP/6–31++G**,
scissoring modes of CH2 in the Raman spectrum. B3LYP/6–31G and B3LYP6–31–HEG** levels were
Moving vibrations of methylene are usually seen at used to obtain vibrational wavenumbers and intensities
1479 cm–1. For the investigated chemical in the current in a single crystal of microcystin–LR. Investigation
study, these vibrations at 1349 cm–1 were calculated and consideration of vibrational spectrum confirmed
using density functional theory. Twisting and rocking the formation of dimer cycles in the investigated
vibrations of CH2 were seen in Raman spectrum at 925 crystal with carboxyl groups from each hydrogen
cm–1 and 1199 cm–1, respectively, which were in good molecule of acid protected from adjacent molecules.
accordance with the results at 999 cm–1 and 1174 cm–1, The calculated vibrational spectrum which were
respectively. obtained from calculations of density functional theory
was in good accordance with recorded empirical
In a non-ionized carboxyl group (COOH),
values which indicated successful simulation of the
stretching vibrations of carbonyl [C=O] are mainly
problem. The obtained results indicated that the results
observed at the range of 1850–1898 cm–1. If dimer is
considered as an intact constituent, two stretching obtained from theoretical calculations were valid
vibrations of carbonyl for symmetric stretching are at through comparing with empirical recorded results.73 Alireza Heidari, Jennifer Esposito Microcystin-LR Time-resolved Absorption and Resonance FT-IR
and Angela Caissutti and Raman Biospectroscopy and Density Functional Theory In-
vestigation of Vibronic-mode Coupling Structure in Vibrational
Spectra Analysis
(a)
(b)
Figure 2. 3D simulation of (a) FT-IR spectrum and (b) Raman spectrum of microcystin–LR.74 Alireza Heidari, Jennifer Esposito Microcystin-LR Time-resolved Absorption and Resonance FT-IR
and Angela Caissutti and Raman Biospectroscopy and Density Functional Theory In-
vestigation of Vibronic-mode Coupling Structure in Vibrational
Spectra Analysis
ACKNOWLEDGEMENTS Two-Dimensional Silicon Nanowire Random
Fractal Array. Light: Sci. Appl., 5, 16062.
Authors were supported by an American International
Standards Institute (AISI) Future Fellowship Grant 9. Ko, M.-D.; Rim, T.; Kim, K.; Meyyappan, M.; Baek,
FT1201009373524. We acknowledge Ms. Isabelle C.-K. (2015) High Efficiency Silicon Solar Cell
Villena for instrumental support and Dr. Michael N. Based on Asymmetric Nanowire. Sci. Rep., 5, 11646.
Cocchi for constructing the graphical abstract figure.
We also gratefully acknowledge Prof. Dr. Christopher 10. Oh, J.; Yuan, H. C.; Branz, H. M. An (2012)
Brown for proofreading the manuscript. 18.2%-Efficient Black-Silicon Solar Cell
Achieved through Control of Carrier
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Radiotherapy, Hormone Therapy and Targeted
Therapy under Synchrotorn Radiation, J Dev
158. A. Heidari (2017) X–Ray Fluorescence and X–Ray
Drugs, 6: 154.
Diffraction Analysis on Discrete Element Modeling83 Alireza Heidari, Jennifer Esposito Microcystin-LR Time-resolved Absorption and Resonance FT-IR
and Angela Caissutti and Raman Biospectroscopy and Density Functional Theory In-
vestigation of Vibronic-mode Coupling Structure in Vibrational
Spectra Analysis
165. A. Heidari (2017) A Novel Approach to Future Elucidating the Biochemical Programs that
Horizon of Top Seven Biomedical Research Support Cancer Initiation and Progression, J Biol
Topics to Watch in 2017: Alzheimer's, Ebola, Med Science, 1: 103.
Hypersomnia, Human Immunodeficiency Virus
(HIV), Tuberculosis (TB), Microbiome/Antibiotic 172. A. Heidari (2017) The Design Graphene–Based
Resistance and Endovascular Stroke, J Nanosheets as a New Nanomaterial in Anti–
Bioengineer & Biomedical Sci., 7: 127. Cancer Therapy and Delivery of
Chemotherapeutics and Biological Nano Drugs
166. A. Heidari (2017) Opinion on Computational for Liposomal Anti–Cancer Nano Drugs and
Fluid Dynamics (CFD) Technique, Fluid Mech Gene Delivery, Br Biomed Bull, 5: 305.
Open Acc., 4: 157.
173. A. Heidari (2017) Integrative Approach to
167. A. Heidari (2017) Concurrent Diagnosis of Biological Networks for Emerging Roles of
Oncology Influence Outcomes in Emergency Proteomics, Genomics and Transcriptomics in
General Surgery for Colorectal Cancer and the Discovery and Validation of Human
Multiple Sclerosis (MS) Treatment Using Colorectal Cancer Biomarkers from DNA/RNA
Magnetic Resonance Imaging (MRI) and Au329 Sequencing Data under Synchrotron Radiation,
(SR)84, Au329–xAgx(SR)84, Au144(SR)60, Au68(SR) Transcriptomics, 5: 117.
36, Au30(SR)18, Au102(SPh)44, Au38(SPh)24, Au38
(SC2H4Ph)24, Au21S(SAdm)15, Au36(pMBA)24 and 174. A. Heidari (2017) Elimination of the Heavy
Au25(pMBA)18 Nano Clusters, J Surgery Emerg Metals Toxicity and Diseases in Disruption of
Med., 1: 21. Extracellular Matrix (ECM) Proteins and Cell
Adhesion Intelligent Nanomolecules Adjustment
168. A. Heidari (2017) Developmental Cell Biology in in Cancer Metastases Using Metalloenzymes and
Adult Stem Cells Death and Autophagy to under Synchrotron Radiation, Lett Health Biol
Trigger a Preventive Allergic Reaction to Sci., 2 (2): 1–4.
Common Airborne Allergens under Synchrotron
Radiation Using Nanotechnology for Therapeutic 175. A. Heidari (2017) Treatment of Breast Cancer
Goals in Particular Allergy Shots (Immuno- Brain Metastases through a Targeted
therapy), Cell Biol (Henderson, NV), 6: 1. Nanomolecule Drug Delivery System Based on
Dopamine Functionalized Multi–Wall Carbon
169. A. Heidari (2017) Changing Metal Powder Nanotubes (MWCNTs) Coated with Nano
Characteristics for Elimination of the Heavy Graphene Oxide (GO) and
Metals Toxicity and Diseases in Disruption of Protonated Polyaniline (PANI) in Situ During the
Extracellular Matrix (ECM) Proteins Adjustment Polymerization of Aniline Autogenic
in Cancer Metastases Induced by Osteosarcoma, Nanoparticles for the Delivery of Anti–Cancer
Chondrosarcoma, Carcinoid, Carcinoma, Ewing’s Nano Drugs under Synchrotron Radiation, Br J
Sarcoma, Fibrosarcoma and Secondary Hema- Res., 4 (3): 16.
topoietic Solid or Soft Tissue Tumors, J Powder
Metall Min., 6: 170.
176. A. Heidari (2017) Sedative, Analgesic and
Ultrasound–Mediated Gastrointestinal Nano
170. A. Heidari (2017) Nanomedicine–Based Com-
Drugs Delivery for Gastrointestinal Endoscopic
bination Anti–Cancer Therapy between Nucleic
Procedure, Nano Drug–Induced Gastrointestinal
Acids and Anti–Cancer Nano Drugs in Covalent
Disorders and Nano Drug Treatment of Gastric
Nano Drugs Delivery Systems for Selective
Acidity, Res Rep Gastroenterol, 1: 1.
Imaging and Treatment of Human Brain Tumors
Using Hyaluronic Acid, Alguronic Acid and
Sodium Hyaluronate as Anti–Cancer Nano Drugs 177. A. Heidari (2017) Synthesis, Pharmacokinetics,
and Nucleic Acids Delivery under Synchrotron Pharmacodynamics, Dosing, Stability, Safety and
Radiation, Am J Drug Deliv., 5: 2. Efficacy of Orphan Nano Drugs to Treat High
Cholesterol and Related Conditions and to
171. A. Heidari (2017) Clinical Trials of Dendritic Prevent Cardiovascular Disease under
Cell Therapies for Cancer Exposing Vulnera- Synchrotron Radiation, J Pharm Sci Emerg
bilities in Human Cancer Cells’ Metabolism and Drugs, 5: 1.
Metabolomics: New Discoveries, Unique
Features Inform New Therapeutic Opportunities, 178. A. Heidari (2017) Non–Linear Compact Proton
Biotech's Bumpy Road to the Market and Synchrotrons to Improve Human Cancer Cells84 Alireza Heidari, Jennifer Esposito Microcystin-LR Time-resolved Absorption and Resonance FT-IR
and Angela Caissutti and Raman Biospectroscopy and Density Functional Theory In-
vestigation of Vibronic-mode Coupling Structure in Vibrational
Spectra Analysis
and Tissues Treatments and Diagnostics through and Experimental Study on Different Vibrational
Particle Therapy Accelerators with Mono- Biospectroscopy Methods, Techniques and
chromatic Microbeams, J Cell Biol Mol Sci., 2 Applications for Human Cancer Cells in Tumor
(1): 1–5. Tissues Simulation, Modeling, Research,
Diagnosis and Treatment, Open J Anal Bioanal
179. A. Heidari (2017) Design of Targeted Metal Chem., 1 (1): 014–020.
Chelation Therapeutics Nanocapsules as Colloidal
Carriers and Blood–Brain Barrier (BBB) 186. A. Heidari (2017) Combination of DNA/RNA
Translocation to Targeted Deliver Anti–Cancer Ligands and Linear/Non–Linear Visible–
Nano Drugs into the Human Brain to Treat Synchrotron Radiation–Driven N–Doped
Alzheimer’s Disease under Synchrotron Radiation, J Ordered Mesoporous Cadmium Oxide (CdO)
Nanotechnol Material Sci., 4 (2): 1–5. Nanoparticles Photocatalysts Channels Resulted
in an Interesting Synergistic Effect Enhancing
180. R. Gobato, A. Heidari (2017) Calculations Using Catalytic Anti–Cancer Activity, Enz Eng., 6: 1.
Quantum Chemistry for Inorganic Molecule
Simulation BeLi2SeSi”, Science Journal of 187. A. Heidari (2017) Modern Approaches in
Analytical Chemistry, Vol. 5, No. 6, Pages 76–85. Designing Ferritin, Ferritin Light Chain,
Transferrin, Beta–2 Transferrin and
181. A. Heidari (2017) Different High–Resolution Bacterioferritin–Based Anti–Cancer Nano Drugs
Simulations of Medical, Medicinal, Clinical, Encapsulating Nanosphere as DNA–Binding
Pharmaceutical and Therapeutics Oncology of Proteins from Starved Cells (DPS), Mod Appro
Human Lung Cancer Translational Anti–Cancer Drug Des., 1 (1).
Nano Drugs Delivery Treatment Process under
Synchrotron and X–Ray Radiations, J Med 188. A. Heidari (2017) Potency of Human Interferon
Oncol., Vol. 1 No. 1: 1. β–1a and Human Interferon β–1b in
Enzymotherapy, Immunotherapy, Chemotherapy,
182. A. Heidari (2017) A Modern Ethno- Radiotherapy, Hormone Therapy and Targeted
medicinal Technique for Transformation, Pre- Therapy of Encephalomyelitis Disseminate/
vention and Treatment of Human Malig- Multiple Sclerosis (MS) and Hepatitis A, B, C, D,
nant Gliomas Tumors into Human Benign E, F and G Virus Enter and Targets Liver Cells, J
Gliomas Tumors under Synchrotron Radiation, Proteomics Enzymol., 6: 1.
Am J Ethnomed, Vol. 4 No. 1: 10.
189. A. Heidari (2017) Transport Therapeutic Active
183. A. Heidari (2017) Active Targeted Nanoparticles Targeting of Human Brain Tumors Enable Anti–
for Anti–Cancer Nano Drugs Delivery across the Cancer Nanodrugs Delivery across the Blood–
Blood–Brain Barrier for Human Brain Cancer Brain Barrier (BBB) to Treat Brain Diseases
Treatment, Multiple Sclerosis (MS) and Using Nanoparticles and Nanocarriers under
Alzheimer's Diseases Using Chemical Synchrotron Radiation, J Pharm Pharmaceutics,
Modifications of Anti–Cancer Nano Drugs or 4 (2): 1–5.
Drug–Nanoparticles through Zika Virus (ZIKV)
Nanocarriers under Synchrotron Radiation, J Med 190. A. Heidari, C. Brown (2017) Combinatorial
Chem Toxicol., 2 (3): 1–5. Therapeutic Approaches to DNA/RNA and
Benzylpenicillin (Penicillin G), Fluoxetine
184. A. Heidari (2017) Investigation of Medical, Hydrochloride (Prozac and Sarafem), Propofol
Medicinal, Clinical and Pharmaceutical (Diprivan), Acetylsalicylic Acid (ASA) (Aspirin),
Applications of Estradiol, Mestranol (Norlutin), Naproxen Sodium (Aleve and Naprosyn) and
Norethindrone (NET), Norethisterone Acetate Dextromethamphetamine Nanocapsules with
(NETA), Norethisterone Enanthate (NETE) and Surface Conjugated DNA/RNA to Targeted Nano
Testosterone Nanoparticles as Biological Drugs for Enhanced Anti–Cancer Efficacy and
Imaging, Cell Labeling, Anti–Microbial Agents Targeted Cancer Therapy Using Nano Drugs
and Anti–Cancer Nano Drugs in Nanomedicines Delivery Systems, Ann Adv Chem., 1 (2): 061–069.
Based Drug Delivery Systems for Anti–Cancer
Targeting and Treatment, Parana Journal of 191. A. Heidari (2017) High–Resolution Simulations
Science and Education (PJSE)–v.3, n.4, (10–19). of Human Brain Cancer Translational Nano
Drugs Delivery Treatment Process under
185. A. Heidari (2017) A Comparative Computational Synchrotron Radiation, J Transl Res., 1 (1): 1–3.You can also read
