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Identification of Potent Acetylcholinesterase Inhibitors as New Candidates for Alzheimer Disease via Virtual Screening, Molecular Docking, Dynamic Simulation, and Molecular Mechanics-Poisson-Boltzmann Surface Area Calculations

Molecules (Basel, Switzerland), 2024-03, Vol.29 (6), p.1232

2024

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Experimental and theoretical quantum chemical studies of 2-(2-acetamidophenyl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide and its copper(II) complex: molecular docking simulation of the designed coordinated ligand with insulin-like growth factor-1 receptor (IGF-1R)

BMC chemistry, 2024-06, Vol.18 (1), p.112-23

2024

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DFT Study on the Electronic Properties, Spectroscopic Profile, and Biological Activity of 2‑Amino-5-trifluoromethyl-1,3,4-thiadiazole with Anticancer Properties

ACS omega, 2020-11, Vol.5 (46), p.30073-30087

2020

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Structural Characterization, Spectroscopic Profile, Molecular Docking, ADMET Properties, Molecular Dynamics Simulation Studies, and Molecular Mechanics Generalized Born Surface Area Analysis of 5‑(Adamantan-1-yl)-4-butyl-2,4-dihydro‑3H‑1,2,4-triazole-3-thione as a Potential COX Inhibitor

ACS omega, 2024-06, Vol.9 (24), p.26651-26672

2024

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Syntheses, structural elucidation, thermal properties, theoretical quantum chemical studies (DFT) and biological studies of barbituric–hydrazone complexes

Journal of Saudi Chemical Society, 2015-03, Vol.19 (2), p.217-226

2015

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Synthesis, Structural, DFT studies, Biological Effectiveness, and Molecular Docking Aspects of Multitarget Novel N-(4-Phenylthiazol-2-yl)hydrazine carboxamide Hybrids as COX inhibitors, Anti-TB, and Anti-oxidant activity

Journal of molecular structure, 2025-02, Vol.1321, p.140081, Article 140081

2025

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A combined experimental and theoretical DFT (B3LYP, CAM-B3LYP and M06-2X) study on electronic structure, hydrogen bonding, solvent effects and spectral features of methyl 1H-indol-5-carboxylate

Journal of molecular structure, 2017-06, Vol.1137, p.725-741

2017

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A Thermoacoustical and DFT Exploration of Physio-Chemical Properties for N, N-dimethylacetamide (DMA) with Water

Oriental journal of chemistry, 2024-04, Vol.40 (2), p.392-400

2024

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Prediction of molecular properties and spectroscopic profile of Riluzole with different functionals (B3LYP, M06-2X, MPWLYP): A combined theoretical and experimental study

Journal of molecular structure, 2016-02, Vol.1106, p.265-276

2016

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Synthesis, Spectroscopic Analysis, Molecular Docking, Molecular Dynamics Simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione, a Potential Anti-proliferative Agent

Polycyclic aromatic compounds, 2024-04, Vol.44 (4), p.2553-2575

2024

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Electronic structure, electric moments and vibrational analysis of 5-nitro-2-furaldehyde semicarbazone: A D.F.T. study

Computational and theoretical chemistry, 2011-10, Vol.973 (1), p.20-27

2011

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Structural and spectroscopic characterization of a novel potential chemotherapeutic agent 3-(1-adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione by first principle calculations

Journal of molecular structure, 2012-08, Vol.1022, p.49-60

2012

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Monomeric and dimeric structures, electronic properties and vibrational spectra of azelaic acid by HF and B3LYP methods

Journal of molecular structure, 2012-08, Vol.1022, p.81-88

2012

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Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate

Journal of molecular structure, 2015-05, Vol.1087, p.113-120

2015

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First principle study of a potential bioactive molecule with tetrahydroisoquinoline, carbothiomide and adamantane scaffolds

Journal of molecular structure, 2017-09, Vol.1143, p.204-216

2017

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Spectroscopic and electronic structure calculation of a potential chemotherapeutic agent 5-propyl-6-(p-tolylsulfanyl)pyrimidine-2,4(1H,3H)-dione using first principles

Journal of molecular structure, 2015-11, Vol.1100, p.225-236

2015

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Stereo-stability and temperature induced transitions of collagen mimics

Polymer (Guilford), 2006-07, Vol.47 (15), p.5360-5363

2006

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Theoretical study of temperature induced transition and hyper stability of collagen mimics

Polymer (Guilford), 2006-02, Vol.47 (5), p.1674-1677

2006

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Pressure induced order–disorder transition in a diblock copolymer

Polymer (Guilford), 2005-11, Vol.46 (25), p.11876-11880

2005

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Theoretical study of temperature induced phase transitions in poly(β-benzyl- l-aspartate) and it's copolymer

Polymer (Guilford), 2005-08, Vol.46 (18), p.7450-7455

2005

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Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations

Journal of molecular structure. Theochem, 2010-01, Vol.940 (1), p.82-86

2010

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Electronic structure, non-linear properties and vibrational analysis of Acenaphthene and its carbonyl derivative Acenaphthenequinone by density functional theory

Journal of molecular structure. Theochem, 2010-10, Vol.958 (1), p.33-40

2010

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Molecular structure and vibrational spectra of 2-formyl benzonitrile by density functional theory and ab initio Hartree–Fock calculations

Journal of molecular structure. Theochem, 2007-11, Vol.822 (1), p.45-47

2007

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Identification of Potent Acetylcholinesterase Inhibitors as New Candidates for Alzheimer Disease via Virtual Screening, Molecular Docking, Dynamic Simulation, and Molecular Mechanics-Poisson-Boltzmann Surface Area Calculations

Experimental and theoretical quantum chemical studies of 2-(2-acetamidophenyl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide and its copper(II) complex: molecular docking simulation of the designed coordinated ligand with insulin-like growth factor-1 receptor (IGF-1R)

DFT Study on the Electronic Properties, Spectroscopic Profile, and Biological Activity of 2‑Amino-5-trifluoromethyl-1,3,4-thiadiazole with Anticancer Properties

Structural Characterization, Spectroscopic Profile, Molecular Docking, ADMET Properties, Molecular Dynamics Simulation Studies, and Molecular Mechanics Generalized Born Surface Area Analysis of 5‑(Adamantan-1-yl)-4-butyl-2,4-dihydro‑3H‑1,2,4-triazole-3-thione as a Potential COX Inhibitor

Syntheses, structural elucidation, thermal properties, theoretical quantum chemical studies (DFT) and biological studies of barbituric–hydrazone complexes

Synthesis, Structural, DFT studies, Biological Effectiveness, and Molecular Docking Aspects of Multitarget Novel N-(4-Phenylthiazol-2-yl)hydrazine carboxamide Hybrids as COX inhibitors, Anti-TB, and Anti-oxidant activity

A combined experimental and theoretical DFT (B3LYP, CAM-B3LYP and M06-2X) study on electronic structure, hydrogen bonding, solvent effects and spectral features of methyl 1H-indol-5-carboxylate

A Thermoacoustical and DFT Exploration of Physio-Chemical Properties for N, N-dimethylacetamide (DMA) with Water

Prediction of molecular properties and spectroscopic profile of Riluzole with different functionals (B3LYP, M06-2X, MPWLYP): A combined theoretical and experimental study

Synthesis, Spectroscopic Analysis, Molecular Docking, Molecular Dynamics Simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione, a Potential Anti-proliferative Agent

Electronic structure, electric moments and vibrational analysis of 5-nitro-2-furaldehyde semicarbazone: A D.F.T. study

Structural and spectroscopic characterization of a novel potential chemotherapeutic agent 3-(1-adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione by first principle calculations

Monomeric and dimeric structures, electronic properties and vibrational spectra of azelaic acid by HF and B3LYP methods

Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate

First principle study of a potential bioactive molecule with tetrahydroisoquinoline, carbothiomide and adamantane scaffolds

Spectroscopic and electronic structure calculation of a potential chemotherapeutic agent 5-propyl-6-(p-tolylsulfanyl)pyrimidine-2,4(1H,3H)-dione using first principles

Stereo-stability and temperature induced transitions of collagen mimics

Theoretical study of temperature induced transition and hyper stability of collagen mimics

Pressure induced order–disorder transition in a diblock copolymer

Theoretical study of temperature induced phase transitions in poly(β-benzyl- l-aspartate) and it's copolymer

Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations

Electronic structure, non-linear properties and vibrational analysis of Acenaphthene and its carbonyl derivative Acenaphthenequinone by density functional theory

Molecular structure and vibrational spectra of 2-formyl benzonitrile by density functional theory and ab initio Hartree–Fock calculations

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