Synthesis and crystal structures of new mixed-ligand schiff base complexes containing N-donor heterocyclic co-ligands: Molecular docking and pharmacophore modeling studies on the main proteases of SARS-CoV-2 virus (COVID-19 disease)

Ghasemi, Liana; Esfahani, Maryam Hasanzadeh; Abbasi, Alireza; Behzad, Mahdi

doi:10.1016/j.poly.2022.115825

Cited by 24 publications

(22 citation statements)

References 27 publications

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“…23,24 Recently, several researchers expressed interest in molecular targets and metal-based design for the development of effective therapeutics towards SARS-CoV-2 Omicron variants or other emerging viral diseases. 25–27 Many FDA-approved antiviral drugs (ivermectin and levosalbutamol) are under testing in clinical trials to assess their efficacy against SARS-CoV-2. 28 Our recent report on the in silico antivirus activity of Schiff bases and their metal complexes supported the earlier view of their potential binding affinity and interactions with the spike protein of SARS-CoV-2.…”

Section: Introductionmentioning

confidence: 99%

New nickel(ii) Schiff base complexes as potential tools against SARS-CoV-2 Omicron target proteins: an in silico approach

Kumar

Choudhary

2023

New J. Chem.

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Section: Introductionmentioning

confidence: 99%

New nickel(ii) Schiff base complexes as potential tools against SARS-CoV-2 Omicron target proteins: an in silico approach

Kumar

Choudhary

2023

New J. Chem.

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“…By utilising only the Genetic Algorithm, it combines local and global search (Solis and Wets algorithm). The 3D picture acquired from Discovery studio and the 2D image produced using the Ligplot + [35,36] …”

Section: Methodsmentioning

confidence: 99%

“…The 3D picture acquired from Discovery studio and the 2D image produced using the Ligplot + . [35,36]…”

Section: Molecular Dockingmentioning

confidence: 99%

Green synthesis, Single‐Crystal X‐RD, Hirshfeld Analysis and Anti‐Covid‐19 Molecular Docking Investigation of Symmetrical Azines

Ramkumar

Rajalakshmi

2023

ChemistrySelect

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The 1,2-bis(3,4-dimethoxybenzylidene)hydrazine (VAHD) and 1,2-bis(3-methoxy-4-hydroxybenzylidene)hydrazine (VNHD) are synthesised in a solvent free and catalyst free by greener method (MW). Both the compounds are characterized by FT-IR, 1 H NMR and 13 C NMR spectral studies. Single crystal XRD analysis provides more information on the structure of the compounds VAHD and VNHD. The energy gap (E g ), frontier orbital energies (E HOMO , E LUMO ) and reactivity parameters like chemical hardness and global hardness andMulliken charges are calculated using density functional theory with B3LYP/6-311 + + G(d,p) basis set. The experimental and theoretical calculated IR frequencies and NMR chemical shifts values are compared by DFT method. Hirshfeld surface analysis was conducted to study structure and molecular properties. Molecular docking of symmetrical azine at the active sites of SARS-COVID receptors was investigated. Furthermore, the swissADME online application was used to analyse the physicochemical and pharmacokinetic features of the compounds (VAHD and VNHD).

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“…Several synthetic molecules containing heterocyclic moieties are currently known for their antiviral potentials [ 6 , 7 , 8 , 9 , 10 , 11 ]. Pyrazolo[3,4- b ]pyridine nucleus is an important scaffold in a variety of marketed anxiolytic antidepressant drugs such as cartazolate, tracazolate and etazolate ( Figure 1 ).…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Molecular Docking Study of Novel Pyrimidine Derivatives against COVID-19

et al. 2023

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A novel series of pyrido[2,3-d]pyrimidines; pyrido[3,2-e][1,3,4]triazolo; and tetrazolo[1,5-c]pyrimidines were synthesized via different chemical transformations starting from pyrazolo[3,4-b]pyridin-6-yl)-N,N-dimethylcarbamimidic chloride 3b (prepared from the reaction of o-aminonitrile 1b and phosogen iminiumchloride). The structures of the newly synthesized compounds were elucidated based on spectroscopic data and elemental analyses. Designated compounds are subjected for molecular docking by using Auto Dock Vina software in order to evaluate the antiviral potency for the synthesized compounds against SARS-CoV-2 (2019-nCoV) main protease M pro. The antiviral activity against SARS-CoV-2 showed that tested compounds 7c, 7d, and 7e had the most promising antiviral activity with lower IC50 values compared to Lopinavir, “the commonly used protease inhibitor”. Both in silico and in vitro results are in agreement.

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Synthesis and crystal structures of new mixed-ligand schiff base complexes containing N-donor heterocyclic co-ligands: Molecular docking and pharmacophore modeling studies on the main proteases of SARS-CoV-2 virus (COVID-19 disease)

Cited by 24 publications

References 27 publications

New nickel(ii) Schiff base complexes as potential tools against SARS-CoV-2 Omicron target proteins: an in silico approach

New nickel(ii) Schiff base complexes as potential tools against SARS-CoV-2 Omicron target proteins: an in silico approach

Green synthesis, Single‐Crystal X‐RD, Hirshfeld Analysis and Anti‐Covid‐19 Molecular Docking Investigation of Symmetrical Azines

Synthesis and Molecular Docking Study of Novel Pyrimidine Derivatives against COVID-19

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