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DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19

Journal of King Saud University. Science, 2021-01, Vol.33 (1), p.101248-101248, Article 101248

2021

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Intermolecular interactions and molecular docking investigations on 4-methoxybenzaldehyde

Computational materials science, 2018-06, Vol.149, p.291-300

2018

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Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: Molecular docking and DFT calculations

Journal of King Saud University. Science, 2021-03, Vol.33 (2), p.101334-101334, Article 101334

2021

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Synthesis optimization, DFT and physicochemical study of chitosan sulfates

Journal of molecular structure, 2021-12, Vol.1245, p.131083, Article 131083

2021

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Quantum chemical calculations, spectroscopic properties and molecular docking studies of a novel piperazine derivative

Journal of King Saud University. Science, 2021-03, Vol.33 (2), p.101283, Article 101283

2021

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Searching potential antiviral candidates for the treatment of the 2019 novel coronavirus based on DFT calculations and molecular docking

Heliyon, 2020-08, Vol.6 (8), p.e04640-e04640, Article e04640

2020

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Non covalent interactions and molecular docking studies on morphine compound

Journal of King Saud University. Science, 2021-12, Vol.33 (8), p.101606, Article 101606

2021

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Optimization of guar gum galactomannan sulfation process with sulfamic acid

Biomass conversion and biorefinery, 2023-07, Vol.13 (11), p.10041-10050

2023

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Theoretical and experimental study of guar gum sulfation

Journal of molecular modeling, 2021, Vol.27 (1), p.5-5, Article 5

2021

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Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method

Journal of King Saud University. Science, 2021-12, Vol.33 (8), p.101632, Article 101632

2021

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Hydrogen bonds interactions in biuret-water clusters: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NLO analysis

Journal of King Saud University. Science, 2022-11, Vol.34 (8), p.102350, Article 102350

2022

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Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of Phlomis bruguieri

Molecules (Basel, Switzerland), 2023-03, Vol.28 (6), p.2684

2023

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Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate

Journal of King Saud University. Science, 2021-12, Vol.33 (8), p.101616, Article 101616

2021

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Assembly of two new hybrid chloride materials with potential NLO properties: Structure elucidation, empirical and computational studies

Journal of the Iranian Chemical Society, 2022-06, Vol.19 (6), p.2527-2542

2022

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An original zero-dimensional material: 1, (2-aminoethyl) piperazinuim) tetrabromidomercurate (II) monohydrate, characterization and molecular docking

Structural chemistry, 2024-04, Vol.35 (2), p.421-436

2024

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Synthesis, characterization, and computational survey of a novel material template o-xylylenediamine

Journal of the Iranian Chemical Society, 2022-04, Vol.19 (4), p.1499-1514

2022

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A DFT Study of the Hydrogen Bonded Structures of Pyruvic Acid–Water Complexes

Frontiers in physics, 2022-05, Vol.10

2022

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DFT Calculations of Some Important Radicals Used in the Nitroxide-Mediated Polymerization and Their HOMO‒LUMO, Natural Bond Orbital, and Molecular Electrostatic Potential Comparative Analysis

Polymer science. Series B, 2022-10, Vol.64 (5), p.765-777

2022

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Theoretical investigation of the relative stability of Na+Hen (n = 2–24) clusters: Many-body versus delocalization effects

The Journal of chemical physics, 2014-11, Vol.141 (17)

2014

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Self assembly of a novel Cu(II) complex, (C6H9N2)2[CuCl4]: experimental, computational, and molecular docking survey

Journal of the Iranian Chemical Society, 2021-09, Vol.18 (9), p.2331-2343

2021

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Molecular Structure, Spectral Analysis, Molecular Docking and Physicochemical Studies of 3-Bromo-2-hydroxypyridine Monomer and Dimer as Bromodomain Inhibitors

Molecules (Basel, Switzerland), 2023-03, Vol.28 (6), p.2669

2023

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Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses

Journal of molecular modeling, 2020-06, Vol.26 (6), p.161-161, Article 161

2020

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Sulfation of Diethylaminoethyl-Cellulose: QTAIM Topological Analysis and Experimental and DFT Studies of the Properties

ACS omega, 2021-09, Vol.6 (35), p.22603-22615

2021

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Molecular level interaction of solvents (water, benzene and DMSO) analysis of the 2-Bromo-6-nitrotoluene's reactive charge transfer, docking, and spectroscopic properties

Journal of King Saud University. Science, 2023-10, Vol.35 (7), p.102789, Article 102789

2023

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3-Chloro-3-methyl-2,6-diarylpiperidin-4-ones as Anti-Cancer Agents: Synthesis, Biological Evaluation, Molecular Docking, and In Silico ADMET Prediction

Biomolecules (Basel, Switzerland), 2022-08, Vol.12 (8), p.1093

2022

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DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19

Intermolecular interactions and molecular docking investigations on 4-methoxybenzaldehyde

Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: Molecular docking and DFT calculations

Synthesis optimization, DFT and physicochemical study of chitosan sulfates

Quantum chemical calculations, spectroscopic properties and molecular docking studies of a novel piperazine derivative

Searching potential antiviral candidates for the treatment of the 2019 novel coronavirus based on DFT calculations and molecular docking

Non covalent interactions and molecular docking studies on morphine compound

Optimization of guar gum galactomannan sulfation process with sulfamic acid

Theoretical and experimental study of guar gum sulfation

Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method

Hydrogen bonds interactions in biuret-water clusters: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NLO analysis

Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of Phlomis bruguieri

Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate

Assembly of two new hybrid chloride materials with potential NLO properties: Structure elucidation, empirical and computational studies

An original zero-dimensional material: 1, (2-aminoethyl) piperazinuim) tetrabromidomercurate (II) monohydrate, characterization and molecular docking

Synthesis, characterization, and computational survey of a novel material template o-xylylenediamine

A DFT Study of the Hydrogen Bonded Structures of Pyruvic Acid–Water Complexes

DFT Calculations of Some Important Radicals Used in the Nitroxide-Mediated Polymerization and Their HOMO‒LUMO, Natural Bond Orbital, and Molecular Electrostatic Potential Comparative Analysis

Theoretical investigation of the relative stability of Na+Hen (n = 2–24) clusters: Many-body versus delocalization effects

Self assembly of a novel Cu(II) complex, (C6H9N2)2[CuCl4]: experimental, computational, and molecular docking survey

Molecular Structure, Spectral Analysis, Molecular Docking and Physicochemical Studies of 3-Bromo-2-hydroxypyridine Monomer and Dimer as Bromodomain Inhibitors

Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses

Sulfation of Diethylaminoethyl-Cellulose: QTAIM Topological Analysis and Experimental and DFT Studies of the Properties

Molecular level interaction of solvents (water, benzene and DMSO) analysis of the 2-Bromo-6-nitrotoluene's reactive charge transfer, docking, and spectroscopic properties

3-Chloro-3-methyl-2,6-diarylpiperidin-4-ones as Anti-Cancer Agents: Synthesis, Biological Evaluation, Molecular Docking, and In Silico ADMET Prediction

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