Synthesis, characterization, molecular docking and cytotoxicity studies on N-benzyl-2-isonicotinoylhydrazine-1-carbothioamide and its metal complexes

Motawa

et al. 2020

Applied Organom Chemis

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Co (II), Ni (II) and Zn (II) complexes have been synthesized. The structures of the isolated compounds were suggested based on elemental analyses, spectral analyses (FTIR, 1 H and 13 CNMR, MS, ESR and UV-Visible) and magnetic moments measurements. The free ligand exists in the keto-thione form, while in the metal complexes; it exists in the enol form and coordinates as mononegative bidentate via deprotonated enolic oxygen and N 2 H nitrogen. Both Co (II) and Ni (II) complexes have an octahedral, while Cu (II) complex has a square planar geometry. The compounds have direct electronic transitions with optical band gap (E g) values in the range 3.14-3.40 eV. The ligand and its complexes were optimized using DFT/B3LYP methodology. The ligand optimization results supported the involvement of the carbonyl oxygen, thione sulfur and N 2 H hydrogen atoms in hydrogen bonding formation. Furthermore, the obtained structures of the ligand and its complexes were subjected to molecular docking study to predict interactions cause their cytotoxicity. Finally, the in vitro cytotoxicity activities of the ligand and its complexes were investigated against Hela and WISH cell lines where the Zn (II) complex exhibited higher activity than the other compounds against the two cell lines in accordance with molecular docking suggestion.

Section: Resultsmentioning

confidence: 99%

Synthesis, Spectral, Modeling, Docking and Cytotoxicity Studies on 2‐(2‐aminobenzoyl)‐N‐ethylhydrazine‐1‐carbothioamide and its divalent metal complexes

Hosny

Motawa

et al. 2020

Applied Organom Chemis

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“…The parameters and charges were assigned with the MMFF94x force field. After alpha-site spheres were generated using the site finder module of MOE, the structural model of the compounds were docked on the surface of the interior of the receptor using the DOCK module of MOE (Abdel-Rhman et al 2019 ). The Dock scoring in MOE software was done through the London dG scoring function and has been upgraded by two unrelated refinement methods.…”

Section: Methodsmentioning

confidence: 99%

“…Also, the RMSD of the drug position compared to the docking pose was used in the ranking. RMSD, as well as the mode of interaction of the native ligand within the structure of the receptor, was used as a standard docked model (Abdel-Rhman et al 2019;Abdellattif et al 2018;Althagafi et al 2019;Mashat et al 2019;Ketan et al 2020).…”

Section: Molecular Docking Proceduresmentioning

confidence: 99%

Molecular docking suggests repurposing of brincidofovir as a potential drug targeting SARS-CoV-2 ACE2 receptor and main protease

Netw Model Anal Health Inform Bioinforma

Abdelaziz

2020

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The current outbreak of the highly transmittable and life-threatening severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has evolved rapidly and posed a global health emergency. Many clinical trials are now being conducted to test possible therapies. To assist this, virtual screening via molecular docking was performed on several FDA-approved drugs, previously used in epidemics, and the top ten compounds were selected. These ten well-characterized drugs, previously used to treat malaria and Ebola infections, were screened based on their interactions with the SARS-CoV-2 ACE2 receptor and 3C-like protease. Compared to the other nine medicines, brincidofovir, an ether lipid ester analog of cidofovir with potent antiviral activity, showed the highest docking scores and binding interactions. Therefore, brincidofovir is worth further investigations and clinical trials as a possible therapeutic agent for the COVID-19 disease caused by the novel SARS-CoV-2.

“…The active sites were isolated and used as dummies atoms. The docking strategy was performed by using MMFF94x force eld [13]. The Dock scoring in MOE software was done through the London dG scoring function.…”

Section: Molecular Docking Proceduresmentioning

confidence: 99%

“…Also, the RMSD of the drug position compared to the docking pose was used in the ranking. RMSD, as well as the docking score of the native drug within the corresponding receptor, were used [13][14][15][16].…”

Section: Molecular Docking Proceduresmentioning

confidence: 99%

Molecular Docking suggests repurposing of Brincidofovir as a potential drug targeting SARS-CoV-2 "COVID-19" ACE2 receptor and main protease

Abdelaziz

2020

Preprint

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The current outbreak of the highly transmittable and life-threatening treme intense respiratory disorder coronavirus 2 (SARS-CoV-2) has advanced rapidly and posed a global health emergency. Many clinical trials are now being conducted to test possible therapies. To assist, the molecular docking was applied on some selected FDA-approved drugs, previously used in epidemics, and the top ten compounds were selected. These ten well-characterized drugs, previously used to treat Malaria and Ebola infections, were screened based on their interactions with the SARS-CoV-2 ACE2 Receptor and 3C-like Protease. Compared to the other nine medicines, Brincidofovir, an ether lipid ester analog of cidofovir with potent antiviral activity, showed the highest docking scores and binding interactions. Therefore, Brincidofovir worth further investigations and clinical trials as a possible therapeutic agent for the COVID-19 disease .