Synthesis, characterization, DFT, antioxidant, antibacterial, pharmacokinetics and inhibition of SARS-CoV-2 main protease of some heterocyclic hydrazones

Adjissi, Lilia; Chafai, Nadjib; Benbouguerra, Khalissa; Kirouani, Imene; Hellal, Abdelkader; Layaida, Houdheifa; Elkolli, Meriem; Bensouici, Chawki; Chafaa, Salah

doi:10.1016/j.molstruc.2022.134005

Cited by 19 publications

(2 citation statements)

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“…Furthermore, the band gap (ΔE gap ) and other quantum chemical parameters such as dipole moment, softness, hardness, electrophilicity, and electronegativity were also evaluated. The formulas for these parameters are as follows: [37]

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\Delta E}_{gap}={E}_{HOMO}-{E}_{LOMO}\ \hfill\cr}}

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm \eta }={{{E}_{LOMO}-{E}_{HOMO}}\over{2}}\ \hfill\cr}}

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm \sigma }={{1}\over{\eta }}\ \hfill\cr}}

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm \chi }=-{{{E}_{HOMO}+{E}_{LOMO}}\over{2}}\ \hfill\cr}}

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm \ }{\rm \omega }={{{\chi }^{2}}\over{2\eta }}\ \hfill\cr}}

…”

Section: Methodsmentioning

confidence: 99%

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Exploring the Efficacy of Noncovalent SARS‐CoV‐2 Main Protease Inhibitors: A Computational Simulation Analysis Study

Xiong,

Zhang,

Jiang

et al. 2024

Chemistry & Biodiversity

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The SARS‐CoV‐2 main protease, as a key target for antiviral therapeutics, is instrumental in maintaining virus stability, facilitating translation, and enabling the virus to evade innate immunity. Our research focused on designing non‐covalent inhibitors to counteract the action of this protease. Utilizing a 3D‐QSAR model and contour map, we successfully engineered eight novel non‐covalent inhibitors. Further evaluation and comparison of these novel compounds through methodologies including molecular docking, ADMET analysis, frontier molecular orbital studies, molecular dynamics simulations, and binding free energy revealed that the inhibitors N02 and N03 demonstrated superior research performance (N02 ΔGbind = ‐206.648 kJ/mol, N03 ΔGbind = ‐185.602 kJ/mol). These findings offer insightful guidance for the further refinement of molecular structures and the development of more efficacious inhibitors. Consequently, future investigations can draw upon these findings to unearth more potent inhibitors, thereby amplifying their impact in the treatment and prevention of associated diseases.

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\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\Delta E}_{gap}={E}_{HOMO}-{E}_{LOMO}\ \hfill\cr}}

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm \eta }={{{E}_{LOMO}-{E}_{HOMO}}\over{2}}\ \hfill\cr}}

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm \sigma }={{1}\over{\eta }}\ \hfill\cr}}

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm \chi }=-{{{E}_{HOMO}+{E}_{LOMO}}\over{2}}\ \hfill\cr}}

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm \ }{\rm \omega }={{{\chi }^{2}}\over{2\eta }}\ \hfill\cr}}

…”

Section: Methodsmentioning

confidence: 99%

“…[35,36] Furthermore, the band gap (ΔE gap ) and other quantum chemical parameters such as dipole moment, softness, hardness, electrophilicity, and electronegativity were also evaluated. The formulas for these parameters are as follows: [37] DE gap ¼ E HOMO À E LOMO (4)…”

Section: Dft Calculationsmentioning

confidence: 99%