Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR

Eno, Ededet A.; Louis, Hitler; Unimuke, Tomsmith O.; Gber, Terkumbur E.; Akpanke, Josephat A.; Amodu, Ismail O.; Manicum, Amanda-Lee E.; Offiong, Offiong E.

doi:10.1016/j.chphi.2022.100105

Cited by 23 publications

(6 citation statements)

References 45 publications

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“…Understanding the changes in the electrical characteristics of pure MgO surfaces and their Y- and Zr-decorated counterparts following CH 2 N 2 adsorption is critical, since it aids in anticipating the sensing applications of these surfaces. 75 In order to adequately compare the electrical characteristics of MgO and its decorated surface, the geometry energy of the modelled systems was reduced and brought to a minimum using system geometry optimization. Fig.…”

Section: Resultsmentioning

confidence: 99%

Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas

Gber,

Louis,

Ngana

et al. 2023

RSC Adv.

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Section: Resultsmentioning

confidence: 99%

Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas

Gber,

Louis,

Ngana

et al. 2023

RSC Adv.

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“…However, relatively closer E g observed in T1 , N1 and F1 complexes indicate that they are similar, with relatively greater stability as compared to C1 and Z1 complexes. The Fermi level energy E FL , is a concept for the analysis of charge transfer and recombination kinetics [50] . Graphical visualizations of the HOMOs and LUMOs for studied material before and after adsorption of CLN are carefully presented in Figure…”

Section: Resultsmentioning

confidence: 99%

“…The Fermi level energy E FL , is a concept for the analysis of charge transfer and recombination kinetics. [50] Graphical visualizations of the HOMOs and LUMOs for studied material ChemistrySelect before and after adsorption of CLN are carefully presented in Figure…”

Section: Homo-lumo Analysismentioning

confidence: 99%

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

et al. 2023

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Herein, the Kohn‐Sham K density functional theory (DFT) approach has been employed to investigate the adsorption and sensing efficacy of C23X (X=Zn, Ti, Ni, Fe, and Cr) nanoclusters towards a selected organochlorine derivative (chloronaphthalene). CLN@C23Ti (T1) and CLN@C23Cr (C1) complexes indicated stronger adsorption as confirmed by the adsorption energy values of −68.3384 and −49.3581 Kcal/mol. Also, higher change in charge transfers of −1.7134 and −1.0414 observed in C1 and T1 complexes respectively and this result was further strengthened by dipole moment analysis. C23Ti and C23Cr surfaces reflect higher dipole moment of 5.7126 and 4.7552 D respectively, indicating higher charge separation and stronger interactions upon the adsorption of chloronaphthalene (CLN). Rich blue color possessed by all complexes in the 3D isosurface of the Reduced Density Gradient (RDG) plots, signifies the presence of a very strong force of attraction as a result of hydrogen bond interaction. These results are consistent with the topological analysis and those of sensing mechanisms, thus, leading to a conclusive scientific report that C23Ti and C23Cr nanoclusters exhibit relatively better sensing efficacy for the detection of CLN. Hence, it can be employed in coupling future sensor device for CLN molecule.

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“…Plasmepsin II and Aspartic protease of P. falciparum were distinctly obtained from the protein data bank (PDP ID:1LS5) [ 47 ] and utilized for docking experiments. All docking experiments were conducted with autodock vina and discovery studio client.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, spectral characterization, DFT studies, and computational screening of 4‐amino‐3‐mercapto‐5‐methyl‐1,2,4‐triazole and its cadmium(II) mixed ligands complexes as potential antimalaria drug

Eno,

Okon,

Louis

et al. 2023

Vietnam Journal of Chemistry

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In this research paper we report the detailed synthesis, spectral (1H‐NMR, FT‐IR, and UV‐Vis), crystal structure determination, DFT studies, and molecular modeling of 4‐amino‐3‐mercapto‐5‐methyl‐1,2,4‐triazole (L2) Schiff base ligand and its complexes of cadmium as suitable bioactive agents for the treatment of malaria. From the spectroscopic results, the synthesized Schiff base has potentialtridentate coordination with themetal ion via hydroxy naphthalinic‐O, azomethine‐N and sulphur atom of the thione group. First principle theoretical calculations within the framework of density functional theory (DFT) were conducted to scrutinize the stability, reactivity, energetics, and the nature of bonding interactions in the studied Schiff base and its complexes. In‐silico molecular simulation was also executed to comprehend the conformation of interaction of the studied compounds against malaria (1LS5) protein for possible treatment of the disease. The observed binding affinity for the ligand (L2), its mono‐ligand complex [CdL2Cl], mixed ligands complex [CdL2TH]Cl and the standard drug are ‐7.23, ‐7.63, ‐7.3, and ‐7.60 kcal/mol, respectively, indicating that the Schiff base and is Cd2+ complexes have the potential to be developed into therapeutic drug for the treatment of malaria.

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Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR

Cited by 23 publications

References 45 publications

Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas

Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

Synthesis, spectral characterization, DFT studies, and computational screening of 4‐amino‐3‐mercapto‐5‐methyl‐1,2,4‐triazole and its cadmium(II) mixed ligands complexes as potential antimalaria drug

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Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR

Cited by 23 publications

References 45 publications

Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C23X)

Synthesis, spectral characterization, DFT studies, and computational screening of 4‐amino‐3‐mercapto‐5‐methyl‐1,2,4‐triazole and its cadmium(II) mixed ligands complexes as potential antimalaria drug

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Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas

Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)