Computational study of reactivity and solubility of Rubescin D and E molecules in gas phase and in solvent media using Hartree-Fock and DFT methods

Kamsi, R.A. Yossa; Ejuh, Geh Wilson; Assatse, Y. Tadjouteu; Njeumen, Christian Aimé; Tchoffo, F.; Ndjaka, J.M.B.

doi:10.1016/j.cjph.2019.04.020

Cited by 23 publications

(11 citation statements)

References 19 publications

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“…The value obtained with the wB97XD is almost double the value obtained with the B3LYP which may be due to the dispersion effect at the level of the wB97XD functional. Several research works reported in the literature [ 75 , 76 , 77 , 78 , 79 ] have shown that the B3LYP functional gives good energy gap results. Thus, by increasing the accuracy of calculation, the energy gap would be lower as can be observed with the value obtained with the B3LYP functional compared to that obtained with the wB97XD functional.…”

Section: Resultsmentioning

confidence: 99%

Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin

Ejuh

Fonkem

Assatse

et al. 2020

Heliyon

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Density functional theory (DFT) was performed in order to predict the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin using the wB97XD, O3LYP and B3LYP functional with 6-31+G(d,p) basis set. It is observed from our studies that most of the descriptors presented show association with some processes, including absorption, blood-brain barrier transport, binding and even toxicity. Hence, the treatment of COVID-19 using Hydroxychloroquine and Azithromycin in some patients as single dose and their combination in patients with Corona virus resistance can be more effective. Our results show that these therapeutic molecules may also have good nonlinear optical applications, may have semiconductor character with wide band gap and can also be promising materials in the production of optoelectronic devices. The density of states and thermodynamic properties were equally determined.

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Section: Resultsmentioning

confidence: 99%

Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin

Ejuh

Fonkem

Assatse

et al. 2020

Heliyon

Self Cite

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“…Equally, the large values of the dipole moment, average polarizability and hyperpolarizability of Theophylline and Theobromine permit us to conclude that the molecules have high binding affinity which implies they have good therapeutic index as documented in literature (Shi et al 2000 ; Vrishnakumar and Nagalakshni 2008 ; Murthy et al 2007 ; Kajzar et al 2003 ; Costa 2010 ; Carrasco-velar et al 2004 ; Padron et al 2002 ; Kajzar et al 2003 ; Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019a , b ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ). This is because polarizability, hyperpolarizability and hyper-order electric moments can be used to study the toxicity of drugs and polarizability is the main factor influencing the binding affinity of the drug.…”

Section: Resultsmentioning

confidence: 92%

“…Furthermore, the large values of the second-order molecular hyperpolarizability show that the molecules may have second harmonic generation, optical rectification, electro-pockel effect, electric induced second harmonic generation and the electro-optic Kerr effect. The values of , , , , M R , were determined using equations found in our previous works reported in literature (Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019a ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ; Veved et al 2020 ).…”

Section: Resultsmentioning

confidence: 99%

“…The E g values obtained at the B3LYP level for both molecules are smaller than those obtained at the RHF and wB97XD. The B3LYP functional has proven to give outstanding results for electronic structure calculation (Jamal et al 2014 ; Reshak 2014a , b , c ; Reshak and Auluck 2017 ; Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019a ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ; Veved et al 2020 ). Equally, the large energy gap of the molecules tell us that there are many hydrophilic interactions that could facilitate the binding with the receptors.…”

Section: Resultsmentioning

confidence: 99%

“…The differences between these parameters may certainly be due to the correlation effect of the electrons and the position of the methyl group in the molecules. These values were calculated using formulae given in literature (Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019b ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ; Veved et al 2020 ). The large values of the average electric field, the electric susceptibility, refractive index and the small value of the dielectric constant of the molecules Theophylline and Theobromine permit us to say that these molecules have potential applications in the development of optoelectronic devices which is in line with the reference (Livshits et al 2014 ).…”

Section: Resultsmentioning

confidence: 99%

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Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

et al. 2020

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RHF and DFT (wB97XD and B3LYP) methods with the 6-31++G** basis set have been used to study structural, optoelectronic and thermodynamic properties of Theophylline and Theobromine. Dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index, dielectric constant, electric susceptibility, refractive index and their thermodynamic properties have equally been calculated. To understand the vibrational analysis of our system, IR and RAMAN frequencies were calculated and described. Results reveal that molecules can have applications in linear and nonlinear optical devices, photonic devices and in molecular electronics. Equally, from dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index and literature we suggest that Theophylline and Theobromine be consider as candidates for the treatment of COVID-19 and other respiratory diseases. Electronic supplementary material The online version of this article (10.1007/s11082-020-02617-w) contains supplementary material, which is available to authorized users.

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Spectroscopic, computational, cytotoxicity, and docking studies of 6‐bromobenzimidazole as anti‐breast cancer agent

Kunjumol,

Jeyavijayan,

Sumathi

et al. 2024

J of Molecular Recognition

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Abstract6‐Bromobenzimidazole (6BBZ) has been calculated in this study utilizing the 6‐311++G(d,p) basis set and the Becke‐3‐Lee‐Yang‐Parr density functional approaches. The basic frequencies and geometric optimization are known. FTIR, FT‐Raman, and UV–Vis spectra of the substance are compared between its computed and observed values. The energy gap between highest occupied molecular orbital–lowest unoccupied molecular orbital and molecule electrostatic potentials has been represented by charge density distributions that may be associated with the biological response. Time‐dependent density functional theory calculations in the gas phase and dimethyl sulfoxide were carried out to ascertain the electronic properties and energy gap values using the same basis set. Molecular orbital contributions are investigated using the overlap population, partial, and total densities of states. Natural bond analysis was found to have strong electron delocalization by means of π(C4–C9) → π*(C5–C6), LP (N1) → π*(C7–C8), and LP(Br12) → π*(C5–C6) interactions. The Fukui function and Mulliken analysis have been explored on the atomic charges of the molecule. The nuclear magnetic resonance chemical shifts for 1H and 13C have been computed using the gauge‐independent atomic orbital technique. With the highest binding affinity (−6.2 kcal mol−1) against estrogen sulfotransferase receptor (PDB ID: 1AQU) and low IC50 value of 17.23 μg/mL, 6BBZ demonstrated potent action against the MCF‐7 breast cancer cell line. Studies on the antibacterial activity and ADMET prediction of the molecule have also been carried out.

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Computational study of reactivity and solubility of Rubescin D and E molecules in gas phase and in solvent media using Hartree-Fock and DFT methods

Cited by 23 publications

References 19 publications

Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin

Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

Spectroscopic, computational, cytotoxicity, and docking studies of 6‐bromobenzimidazole as anti‐breast cancer agent

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