DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine

Celik, Sibel

doi:10.1016/j.molstruc.2022.134895

Cited by 4 publications

(2 citation statements)

References 73 publications

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“…However, the blue part represents the positive potential for the donor (core), and the red part represents the negative potential for the terminal acceptor part of a molecule. The distinct blue and red hues show prominent charge separation in the molecules. , In the RM and all of the examined molecules AM1–AM6 , the higher electron density is present on the oxygen and nitrogen atoms in the end-grouped acceptors. At the same time, the blue color is present on the methyl groups and thiophene rings of the donor regions due to their low electron density.…”

Section: Resultsmentioning

confidence: 99%

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

Rehman,

Hameed,

Khera

et al. 2023

ACS Omega

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In the current study, six nonfullerene small acceptor molecules were designed by end-group modification of terminal acceptors. Density functional theory calculations of all designed molecules were performed, and optoelectronic properties were computed by employing different functionals. Every constructed molecule has a significant bathochromic shift in the maximum absorption value (λ max ) except AM6. AM1−AM4 molecules represented a narrow band gap (E g ) and low excitation energy values. The AM1−AM4 and AM6 molecules have higher electron mobility. Comparing AM2 to the reference molecule reveals that AM2 has higher hole mobilities. Compared to the reference molecule, all compounds have excellent light harvesting efficiency values compared to AM1 and AM2. The natural transition orbital investigation showed that AM5 and AM6 had significant electronic transitions. The open-circuit voltage (V oc ) values of the computed molecules were calculated by combining the designed acceptor molecules with PTB7-Th. In light of the findings, it is concluded that the designed molecules can be further developed for organic solar cells (OSCs) with superior photovoltaic abilities.

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Section: Resultsmentioning

confidence: 99%

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

Rehman,

Hameed,

Khera

et al. 2023

ACS Omega

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“…The blue area with few electrons also contains N and H atoms. We may infer that the title molecules can enter a reaction, particularly through N atoms, based on the data from the MEP map [36]. The molecular electrostatic potential map of benzoxazine-substituted isoflavenes during the gas phase is shown in Figure 11.…”

Section: Molecular Electrostatic Potentialmentioning

confidence: 99%

Investigations of Electronic, Structural, and In Silico Anticancer Potential of Persuasive Phytoestrogenic Isoflavene-Based Mannich Bases

Mutahir

Khan

Mushtaq³

et al. 2023

Molecules

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Isoflavenes have received the greatest research attention among the many groups of phytoestrogens. In this study, various isoflavene-based Mannich bases were selected for their theoretical studies. The purpose of this research was to discover the binding potential of all the designated Mannich bases acting as inhibitors against cancerous proteins EGFR, cMet, hTrkA, and HER2 (PDB codes: 5GTY, 3RHK, 6PL2, and 7JXH, respectively). For their virtual screening, DFT calculations and molecular docking studies were undertaken using in silico software. Docking studies predicted that ligands 5 and 15 exhibited the highest docking score by forming hydrogen bonds within the active pocket of protein 6PL2, ligands 1 and 15 both with protein 3RHK, and 7JXH, 12, and 17 with protein 5GTY. Rendering to the trends in polarizability and dipole moment, the energy gap values (0.2175 eV, 0.2106 eV) for the firm conformers of Mannich bases (1 and 4) replicate the increase in bioactivity and chemical reactivity. The energy gap values (0.2214 eV and 0.2172 eV) of benzoxazine-substituted isoflavene-based Mannich bases (9 and 10) reflect the increase in chemical potential due to the most stable conformational arrangements. The energy gap values (0.2188 eV and 0.2181 eV) of isoflavenes with tertiary amine-based Mannich bases (14 and 17) reflect the increase in chemical reactivity and bioactivity due to the most stable conformational arrangements. ADME was also employed to explore the pharmacokinetic properties of targeted moieties. This study revealed that these ligands have a strong potential to be used as drugs for cancer treatment.

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Phytochemical Content of Malus floribunda: In Vitro and Molecular Docking Studies

Coteli,

Erdem,

Ciftci

2023

Appl Biochem Biotechnol

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DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine

Cited by 4 publications

References 73 publications

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

Investigations of Electronic, Structural, and In Silico Anticancer Potential of Persuasive Phytoestrogenic Isoflavene-Based Mannich Bases

Phytochemical Content of Malus floribunda: In Vitro and Molecular Docking Studies

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