An experimental and computational study of pyrimidine based bis-uracil derivatives as efficient candidates for optical, nonlinear optical, and drug discovery applications

Mohan, Bharti; Choudhary, Mukesh; Kumar, Gaurav; Muhammad, Shabbir; Das, Neeladri; Singh, Khushwant; Al‐Sehemi, Abdullah G.; Kumar, Santosh

doi:10.1080/00397911.2020.1771369

Cited by 19 publications

(13 citation statements)

References 63 publications

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“…These complexes are predicted not orally bioavailable, because too flexible and too polar structures. Figure S20 shows Swiss target prediction representative available on Swiss-ADME [71] submission page for all the synthesized compounds. The Schiff base ligand and its complexes are substrate or inhibitor of isoenzymes governing important pharmacokinetic behaviors and pharmacokinetics related drug-drug interactions.…”

Section: Resultsmentioning

confidence: 99%

Design, synthesis and characterization of novel Ni(II) and Cu(II) complexes as antivirus drug candidates against SARS-CoV-2 and HIV virus

Aprajita

Choudhary

2022

Journal of Molecular Structure

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Section: Resultsmentioning

confidence: 99%

Design, synthesis and characterization of novel Ni(II) and Cu(II) complexes as antivirus drug candidates against SARS-CoV-2 and HIV virus

Aprajita

Choudhary

2022

Journal of Molecular Structure

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“…xxxx yyyy zzz xxyy xxzz yyzz (6) The specified components of ⟨γ⟩ in terms of their Cartesian coordinates are calculated from Gaussian 16 output files. 52…”

Section: Computational Methodologymentioning

confidence: 99%

“…NLO materials are playing a significant role in revolutionizing the modern time hi-tech community − which creates the demand for potentially efficient NLO materials . These materials are incredibly fascinated by scientists and researchers because of their potential applications in optical computing, quantum optics, optical data processing devices, color display, particle accelerator fluorescence imaging, dynamic holography, telecommunication processes, and so forth . Over the last couple of years, numerous types of NLO materials have been investigated in theory and experiment for their valuable electro-optical characteristics .…”

Section: Introductionmentioning

confidence: 99%

Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties

et al. 2021

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In the present investigation, quantum chemical calculations have been performed in a systematic way to explore the optoelectronic, charge transfer, and nonlinear optical (NLO) properties of different bis(dicyanomethylene) end-functionalized quinoidal oligothiophenes. The effect of different conformations (linking modes of thiophene rings) on conformational, optoelectronic, and NLO properties are studied from the best-performed dimer to octamer. The optical and NLO properties of all the selected systems (1–7) are calculated by means of density functional theory (DFT) methods. Among all the designed compounds, the largest linear isotropic (αiso) polarizability value of 603.1 × 10–24 esu is shown by compound 7 which is ∼12, ∼16, ∼9, ∼11, ∼10, and ∼4 times larger as compared to compounds 1–6, respectively. A relative investigation is performed considering the expansion in third-order NLO polarizability as a function of size and conformational modes. Among all the investigated systems, system 7 shows the highest value of static second hyperpolarizability ⟨γ⟩ with an amplitude of 7607 × 10–36 esu at the M06/6-311G** level of theory, which is ∼521, ∼505, ∼38, ∼884, ∼185, and ∼15 times more than that of compounds 1–6, respectively. The extensively larger ⟨γ⟩ amplitude of compound 7 with higher oscillator strength and lower transition energy indicates that NLO properties are remarkably dependent upon linking modes of thiophene rings and its chain length. Furthermore, to trace the origin of higher nonlinearities, TD-DFT calculations are also performed at the same TD-M06/6-311G** level of theory. Additionally, a comprehensive understanding of the effect of structure/property relationship on the NLO polarizabilities of these investigated quinoidal oligothiophenes is obtained through the inspection of Frontier molecular orbitals, the density of states (TDOS and PDOS), and molecular electrostatic potential diagrams including the transition density matrix. Hence, the current examination will not just feature the NLO capability of entitled compounds yet additionally incite the interest of experimentalists to adequately modify the structure of these oligothiophenes for efficient optical and NLO applications.

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“…These quantum chemical descriptors include energy of a highest occupied orbital molecules (HOMO), energy of a lowest occupied orbital molecules (LUMO), energy of ionization (IE), affinity of electrons (EA), energy gap (Egap), absolute hardness (), absolute softness (S), electronegativity (χ), chemical potential (CP), electrophilicity index (ω), additional electronic charges (Nmax), Polarizabilitiy (α), Polarizabilitiy Urea was used as a reference in the calculations for determining NLO properties [9]. The quantum chemical descriptors (QCDs) were calculate using Equations(1-10) [10] [11].…”

Section: Experimental 21 Computational Methodsmentioning

confidence: 99%

Physical properties and biological activity of methyldopa drug carrier cellulose derivatives. Theoretical study

merza

Hussein²,

Alani

2021

Egypt. J. Chem.

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The complete computational study of the methyldopa drug and its derivatives prodrug 1-4(methyldopa-cellulose (Ce), methyldopa-carboxymethyl cellulose(CMC), methyldopa-maleic anhydride cellulose (MAC)and methyldopa-hydroxypropyl cellulose(HPC)) was performed by Density Function theory method with the Becker's three parameter hybrid functional (B3LYP) functional and 6-31G++ (d, p) basis set using Gaussian 09 program. The Density Function theory (DFT) DFT method is used to calculate the optimal molecular structure, vibrational spectra, highest occupied molecular orbital energies (HOMO), lowest unoccupied molecular orbital energies (LUMO), electronic properties (total energy, dipole moment, electronegativity, chemical hardness and softness), biological activity, and molecular surfaces. Using the reaction coordinate method to quantify the energy enthalpy and activation energy of O-R bond rupture. The result shows the derivatives that are hoped to have preference in their use as carriers are (methyldopa-Ce) and (methyldopa-MAC), which gave the drug acid as a product of the O-R bond breaking process in an irreversible reaction.

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An experimental and computational study of pyrimidine based bis-uracil derivatives as efficient candidates for optical, nonlinear optical, and drug discovery applications

Cited by 19 publications

References 63 publications

Design, synthesis and characterization of novel Ni(II) and Cu(II) complexes as antivirus drug candidates against SARS-CoV-2 and HIV virus

Design, synthesis and characterization of novel Ni(II) and Cu(II) complexes as antivirus drug candidates against SARS-CoV-2 and HIV virus

Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties

Physical properties and biological activity of methyldopa drug carrier cellulose derivatives. Theoretical study

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