Suraj Punj Journal For Multidisciplinary Research ISSN NO: 2394-2886
Vibrational spectra of 1- methylestin-3 thosomicarbozole (methisazole): Antiviral Drug
Dr. DB Singh*, Kiran Pandey, Pragya Singh, Deepali Singh, Madhusmita Singh, DEEPIKA NISHAD
Micro molecular and Bio physics Laboratory;
Department Of Physics;
DSMNR University;
Lucknow.
Abstract:
1-methylestin-3 thosomicarbozole (methisazole) is a chemical compound that shows the property of Antiviral Drug. A complete assignment of fundamental vibration frequencies has been made, and the spectra have been interpreted in detail. The non-planar frequencies have been calculated with the aid of force constants determined for related molecules. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) using standard B3LYP/6-31G methods and basis set combinations.
The optimized geometric structure of 1- methylestin-3 thosomicarbozole (methisazole) has been studied by using Density Functional Theory (DFT). On the basis of ground and excited state geometries, the absorption spectra have been calculated using the DFT method. To understand the Non-Linear Optical properties of 1- methylestin-3 thosomicarbozole (methisazole), we computed dipole moment (μ) ,using B3LYP density functional theory method in conjunction with 6-31G basis set.
Keywords:
FTIR, FT-Raman, DFT, HOMO, LUMO, Vibrational spectra, antiviral.
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Introduction:
1-methylestin-3 thosomicarbozole (methisazole) is a chemical compound that shows the property of Antiviral Drug.
The optimized geometrical compound of antiviral activity, this antiviral drug design is to identify viral proteins, or parts of proteins, that can be disabled. These "targets" should generally be as unlike any proteins or parts of proteins in humans as possible, to reduce the likelihood of side effects. The targets should also be common across many strains of a virus, or even among different species of virus in the same family, so a single drug will have broad effectiveness. Once targets are identified, candidate drugs can be selected.
The target proteins can be manufactured in the lab for testing with candidate treatments by inserting the gene that synthesizes the target protein into bacteria or other kinds of cells. The cells are then cultured for mass production of the protein, which can then be exposed to various treatment candidates and evaluated with "rapid screening" technologies.
The chemical compound 1-methylestin-3 thosomicarbozole (methisazole) have components. One of them is Estrin, or oestrin, also known as estra-1, 3, 5(10)-triene, which is an estrane steroid. It is dehydrogenated estrane with double bonds specifically at the C1, C3, and C5 (10) positions. Estrin is a parent structure of the estrogen steroid hormones estradiol, estrone, and estriol, which have also been known as dihydroxyestrin, ketohydroxyestrin, and trihydroxyestrin, respectively. Unlike its estrogen derivatives, estrin itself does not possess estrogenic activity, as hydroxyl and/or keto substitutions at the C3 and C17 positions are critical for binding affinity to the estrogen receptors. The term estrin is also a synonym for estrogen. The molecular geometry optimization, energy and Vibrational frequency calculations have been performed for 1-methylestin-3 thosomicarbozole (methisazole) using Gauss view 5.0.8 program packages at the Becke3-Lee-Yang-Parr (B3LYP) level with standard 6-31G basis set. DFT computational codes are used in practise to investigate the structural, magnetic and electronic properties of molecules, materials and defects. DFT calculations allow the prediction and calculation of material behaviour on the basis of quantum mechanical considerations, without requiring higher order parameters such as fundamental material properties. DFT computational methods are applied for the study of systems to synthesis and processing parameters. In such systems, experimental studies are often encumbered by inconsistent results and non-equilibrium conditions. Examples of contemporary DFT applications include studying the effects of dopants on phase transformation behaviour in oxides, magnetic behaviour in dilute magnetic semiconductor materials. Method, Material and theory:
The solid phase FT-IR and FT-Raman spectra of 1-methylestin-3 thosomicarbozole (methisazole) were recorded in the regions 4000-400 and 3500-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of 1-methylestin-3 thosomicarbozole (methisazole) were obtained by the Restricted Hartree-Fock (RHF) density functional theory (DFT) with complete relaxation in the potential energy surface using 6-31G (d,p) basis set. The harmonic vibrational frequencies for 1- methylestin-3 thosomicarbozole (methisazole) were calculated and the scaled values have been compared with experimental values of FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The harmonic vibrational wave numbers and intensities of vibrational bands of 1-methylestin-3 thosomicarbozole (methisazole) with its cation and anion were calculated and compared with the neutral methisazole. The DFT calculated HOMO and LUMO energies shows that charge transfer occurs within the molecule. DFT calculations allow the prediction and
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calculation of material behavior on the basis of quantum mechanical considerations, without requiring higher order parameters such as fundamental material properties. Optimized geometrical structure of 1- methylestin-3 thosomicarbozole (methisazole);
FIG.1
IR and Raman Frequencies
In Vibrational spectroscopy the infrared and Raman spectra of optimized geometrical structure of chemical compound 1-methylestin-3 thosomicarbozole (methisazole) were also evaluate from the calculation of intensities. Then the following figures show the calculated IR and Raman spectra of Optimized geometrical structure 1-methylestin-3-thosomicarbozole (methisazole) .These calculations were done by using B3LYP/6˗31G.
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FIG.2
FIG.3
Dipole Moment
Bond dipole moment of Optimized geometrical structural compound is the measure of polarity of a chemical bond and also known as the mathematical product of the separation of the ends of a dipole and the magnitude of the charges. The dipole moment creates by unequal sharing of electron in optimized geometrical molecules by their atoms. Dipole moment of the chemical compound 1-methylestin-3 thosomicarbozole (methisazole) is 2.7620 Debye. (1 Debye = 3.34*10-30cm)
Molecular Orbital Energies
The most important orbitals in a molecule are the frontier molecular orbitals, called highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO).These orbitals determine the
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way the molecule interacts with other species. The frontier orbital gap helps characterize the chemical reactivity and kinetic stability of the molecule. A molecule with a small frontier orbital gap is more polarizable and is generally associated with a high chemical reactivity, low kinetic stability and is also termed as soft molecule. HOMO and LUMO are types of molecular orbitals. The acronyms stand for "highest occupied molecular orbital" and "lowest unoccupied molecular orbital", respectively. The energy difference between the HOMO and LUMO is termed the HOMO–LUMO gap. HOMO and LUMO are sometimes called frontier orbitals in frontier molecular orbital theory. The difference in energy between these two frontier orbitals can be used to predict the strength and stability of transition metal complexes, as well as the colors they produce in solution. Energy levels of the frontier molecular orbital’s especially HOMO, LUMO as well as their spatial distributions are important parameters for determining the optoelectronic properties. The density plot of the HOMO and LUMO of 1-methylestin-3-thosomicarbozole (methisazole) is calculated at B3LYP/6-31G level of theory and are shown in Figure;
FIG.4 HOMO
FIG.5 LUMO
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The energy gap between HOMO and LUMO has been used to prove the bioactivity from intramolecular charge transfer. The energy gap measures the kinetic stability of the molecules. The HOMO and LUMO energy gap show the charge transfer interaction taking place within the molecule.
The HOMO and LUMO energy calculated by B3LYP /6-31G method as shown below:
HOMO energy = -0.21739 au.
LUMO energy = -0.17576 au.
ENERGY GAP (HOMO-LUMO) = -0.04163 au.
Bond Length and Bond Angle
In molecular geometry, bond length or bond distance is the average distance between nuclei of two bonded atoms in a molecule. It is a transferable property of a bond between atoms of fixed types, relatively independent of the rest of the molecule. Molecular geometries can be specified in terms of bond lengths, bond angles and torsional angles. The bond length is defined to be the average distance between the nuclei of two atoms bonded together in any given molecule. A bond angle is the angle formed between three atoms across at least two bonds. The such as bond lengths, bond angle are the optimized structural parameters , so these parameters were determined at B3LYP level theory with 6-31G basis set and they are presented in a table, which is given below –
ATOMS BOND LENGTH
C5-C4 1.41858 C4-C3 1.41059 C2-C1 1.36664 C6-C5 1.40931 C1-C7 1.52412 C7-C8 1.40998 C8-N13 1.35856 C2-N13 1.47529 N13-C18 1.47000 C8-O27 1.43000 N14-N161 1.40000 H9-C3 1.08425 N14-H15 1.00000 C22-S23 1.78000 N24-H25 1.00000 S23-N24 1.71000 N16-C22 1.47000
ATOMS BOND ANGLE
H11-C5-C4 120.108 H10-C4-C5 120.050
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H10-C4-C3 121.224 H12-C6-C1 121.341 C5-C6-C1 117.318 C6-C1-C2 123.117 C2-C3-C1 117.551 C4-C5-C6 119.783 C3-C2-N13 129.444 C2-N13-C18 125.361 C2-N13-C8 109.278 N13-C8-C7 109.542 N13-C8-O27 125.229 C8-C7-C1 106.457 N14-C7-C1 126.772 C7-C1-C6 130.385 N14-N16-H17 109.471 N16-C22-S23 120.000 S23-N24-H24 109.471
Conclusion:
Thus, the Simulation report of 1-methylestin-3-thosomicarbozole (methisazole) will be reported very soon. The work is still under further research.
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