Theoretical and experimental approaches of new Schiff bases: efficient synthesis, X-ray structures, DFT, molecular modeling and ADMET studies

Dege, Necmi; Raza, Muhammad Asam; Doğan, Onur Erman; Ağar, Tuğgan; Mumtaz, M.

doi:10.1007/s13738-021-02194-z

Cited by 74 publications

(12 citation statements)

References 30 publications

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“…The whole electron density of a molecule in the crystal lattice can be divided into various fragments based on the electron density with the help of Hirshfeld surface analysis [62] . This tool can be used to check the quantity of the nature of the interactions known as intermolecular interactions.…”

Section: Resultsmentioning

confidence: 99%

Molecular docking with SARS-CoV-2 and potential drug property of a bioactive novel Zn(II) polymer: A combined experimental and theoretical study

Nashre-ul-Islam¹,

Borah²,

Raza

et al. 2023

Polyhedron

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Section: Resultsmentioning

confidence: 99%

Molecular docking with SARS-CoV-2 and potential drug property of a bioactive novel Zn(II) polymer: A combined experimental and theoretical study

Nashre-ul-Islam¹,

Borah²,

Raza

et al. 2023

Polyhedron

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“…Drug-like characteristics such as permeability, absorption, bio-availability, p ka , plasma-protein binding, lipophilicity, metabolism, molecular weight, synthetic accessibility, and blood-brain-barrier were studied using this tool. ADMET of thiazolidinone was calculated with the Swiss online software http://www.swissadme.ch/ ( Dege et al, 2021 , Raza and Fatima, 2020 ). Moreover, in silico toxicity estimation was conducted also using ProTox-II online available servers https://tox-new.charite.de/protox_II/ ( Prnová et al, 2019 ).…”

Section: Methodsmentioning

confidence: 99%

Designing of thiazolidinones against chicken pox, monkey pox, and hepatitis viruses: A computational approach

Raza

Farwa

Ishaque

et al. 2023

Computational Biology and Chemistry

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“…ADMET estimation of thiazolidinones was done by Swiss online software http://www.swissadme.ch/ . [ 43 , 44 ]…”

Section: Methodsmentioning

confidence: 99%

“…Drug‐like characteristics were studied as solubility, pKa , lipophilicity, absorption, permeability, bioavailability, blood‐brain‐barrier (BBB), penetration, metabolism, plasma‐protein binding, drug‐drug interaction, metabolism, synthetic accessibility, and molecular weight. ADMET estimation of thiazolidinones was done by Swiss online software http://www.swissadme.ch/ [43,44] …”

Section: Methodsmentioning

confidence: 99%

Designing of Thiazolidinones for COVID‐19 and its Allied Diseases: An In silico Evaluation

et al. 2022

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In silico studies in terms of density functional theory (DFT), molecular docking, and ADMET (absorption, distribution, metabolism, excretion and toxicity) were performed for 55 thiazolidinones compounds derived from different amines and aldehydes. DFT is a computational quantum mechanical modeling method used to predict the various properties of the compounds. Different parameters such as Electronegativity (x), Chemical Hardness (ŋ), Chemical Potential (μ), Ionization potential (IP), and Electron Affinity (EA), etc. were calculated by Koopmans theorem. The compounds were docked with Molecular Operating Environment (MOE) software using already reported PDB files of BChE, AChE, and α-glucosidase. To analyze the Spike Glycoprotein of SARS-Cov-2 and heterocyclic compounds, molecular interactions study was carried out between Spike Glycoprotein of SARS-Cov-2 (6VXX) and 55 synthetic heterocyclic compounds. It was performed by the utilization of PyRx Virtual Screening Tool and AutoDock Vina based virtual environment was used in PyRx. Maximum binding affinity was observed with compound A7 which was À 8.7 kcal/ mol and then with A5 which was À 8.5 respectively. In the case of the AChE enzyme, B5 has a maximum docking score of À 12.9027 kcal/mol while C7 depicted the maximum score for the BChE enzyme with a value of À 8.6971 kcal/mol. The docking studies revealed that C6 compound has maximum binding capacity toward glucosidase (À 14.8735 kcal/mol). ADMET properties of under consideration compounds were determined by Swiss online-based software which concluded that these molecules have a drug-like properties and having no violation.

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Theoretical and experimental approaches of new Schiff bases: efficient synthesis, X-ray structures, DFT, molecular modeling and ADMET studies

Cited by 74 publications

References 30 publications

Molecular docking with SARS-CoV-2 and potential drug property of a bioactive novel Zn(II) polymer: A combined experimental and theoretical study

Molecular docking with SARS-CoV-2 and potential drug property of a bioactive novel Zn(II) polymer: A combined experimental and theoretical study

Designing of thiazolidinones against chicken pox, monkey pox, and hepatitis viruses: A computational approach

Designing of Thiazolidinones for COVID‐19 and its Allied Diseases: An In silico Evaluation

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