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Quantum chemical studies on the inhibition of corrosion of copper surface by substituted uracils

Applied surface science, 2008-12, Vol.255 (5), p.2433-2441

2008

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Osthole extracted from a citrus fruit that affects apoptosis on A549 cell line by histone deacetylasese inhibition (HDACs)

Biotechnology reports (Amsterdam, Netherlands), 2020-12, Vol.28, p.e00531-e00531, Article e00531

2020

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Some new Ag(I), VO(II) and Pd(II) chelates incorporating tridentate imine ligand: Design, synthesis, structure elucidation, density functional theory calculations for DNA interaction, antimicrobial and anticancer activities and molecular docking studies

Applied organometallic chemistry, 2019-04, Vol.33 (4), p.n/a

2019

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Nano‐sized Co(II), Ni(II), and Zr(IV) complexes of quinaldine‐based azo dye for promising therapeutic and catalytic applications: Synthesis, characterization, density functional theory studies and molecular docking

Applied organometallic chemistry, 2023-10, Vol.37 (10), p.n/a

2023

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Discovery of novel anticancer candidates based on a combination strategy of synthesis, characterization, biological activity evaluation, consensus docking and molecular modeling

Journal of the Iranian Chemical Society, 2023-08, Vol.20 (8), p.1949-1973

2023

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New imidazole-2-ones and their 2-thione analogues as anticancer agents and CAIX inhibitors: Synthesis, in silico ADME and molecular modeling studies

Bioorganic chemistry, 2023-12, Vol.141, p.106872-106872, Article 106872

2023

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Revealing the contributions of DFT to the spectral interpretation for an amino benzoyl thiourea derivative: Insights into experimental studies from theoretical perspectives, and biological evaluation

New journal of chemistry, 2023-09, Vol.47 (35), p.1647-16483

2023

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New Zn (II) and Cd (II) complexes of 2,4‐dihydroxy‐5‐[(5‐mercapto‐1H‐1,2,4‐triazole‐3‐yl)diazenyl]benzaldehyde: Synthesis, structural characterization, molecular modeling and docking studies, DNA binding and biological activity

Applied organometallic chemistry, 2020-07, Vol.34 (7), p.n/a

2020

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Novel Nanoparticle‐Sized Cu(II), Ru(III), and Th(IV) Chelates Derived From Quinaldine Azo Dye Ligand: DFT Studies, Molecular Docking, and Applications in Drug Development and Catalysis

Applied organometallic chemistry, 2024-10

2024

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Molecular docking, molecular modeling, vibrational and biological studies of some new heterocyclic α-aminophosphonates

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2019-01, Vol.206, p.78-88

2019

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Novel metal complexes of 3‐acetylcoumarin‐2‐hydrazinobenzothiazole Schiff base: Design, structural characterizations, DNA binding, DFT calculations, molecular docking and biological studies

Applied organometallic chemistry, 2020-06, Vol.34 (6), p.n/a

2020

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New Theoretical Insights about Anticorrosive Effects and Adsorption Mechanism of Some α-Amino Acids on Al Surface: DFT, MEP, FMO, NBO, QSAR, Fukui Functions and Monte Carlo Simulation

Protection of metals and physical chemistry of surfaces, 2022-10, Vol.58 (5), p.1054-1070

2022

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Metal complexes of chalcone analogue: Synthesis, characterization, DNA binding, molecular docking and antimicrobial evaluation

Applied organometallic chemistry, 2018-01, Vol.32 (1), p.n/a

2018

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Diarylethylene guest anchored into a cyclodextrin molecular host: optical, quantum chemical studies and biological activity

Supramolecular chemistry, 2017-04, Vol.29 (4), p.267-277

2017

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Synthesis of New α-Amino Phosphonates Containing 3-Amino-4(3H) Quinazolinone Moiety as Anticancer and Antimicrobial Agents: DFT, NBO, and Vibrational Studies

Current organic synthesis, 2018-01, Vol.15 (2), p.286-296

2018

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Design, Synthesis and Docking study of Novel Imidazolyl Pyrazolopyridine Derivatives as Antitumor Agents Targeting MCF7 Cell Line

Current organic synthesis, 2018-01, Vol.15 (2), p.275-285

2018

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Experimental, theoretical explorations and MD simulation of the inhibition efficiency of tyrosine on carbon steel in hydrochloric acid

Journal of molecular structure, 2021-12, Vol.1246, p.131102, Article 131102

2021

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QSAR studies for the computational prediction of HMG-CoA reductase inhibitors by genetic function approximation technique

Canadian journal of chemistry, 2013-04, Vol.91 (4), p.263-274

2013

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Pd (II) complexes of bidentate chalcone ligands: Synthesis, spectral, thermal, antitumor, antioxidant, antimicrobial, DFT and SAR studies

Journal of molecular structure, 2018-05, Vol.1160, p.348-359

2018

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Design, synthesis, molecular modeling, and biological evaluation of novel α-aminophosphonates based quinazolinone moiety as potential anticancer agents: DFT, NBO and vibrational studies

Journal of molecular structure, 2018-12, Vol.1173, p.128-141

2018

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Computational simulation of the effect of quantum chemical parameters on the molecular docking of HMG-CoA reductase drugs

Journal of molecular structure, 2014-10, Vol.1075, p.311-326

2014

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Synthesis, Computational Studies, Molecular Docking, Anti‐inflammatory and Antioxidant Activities of α‐Aminophosphonates Incorporating an Azo Chromophore for Polyester Printing Application

ChemistrySelect (Weinheim), 2023-04, Vol.8 (14), p.n/a

2023

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Spectroscopic Characterization, Molecular Modeling and DFT/TD-DFT/PCM Calculations of Novel Hydrogen-Bonded Charge Transfer Complex between Chloranilic Acid and 2-Amino-4,6-Dimethylpyridine

Open journal of physical chemistry, 2020, Vol.10 (1), p.1-32

2020

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Quantum chemical studies on the inhibition of corrosion of copper surface by substituted uracils

Osthole extracted from a citrus fruit that affects apoptosis on A549 cell line by histone deacetylasese inhibition (HDACs)

Some new Ag(I), VO(II) and Pd(II) chelates incorporating tridentate imine ligand: Design, synthesis, structure elucidation, density functional theory calculations for DNA interaction, antimicrobial and anticancer activities and molecular docking studies

Nano‐sized Co(II), Ni(II), and Zr(IV) complexes of quinaldine‐based azo dye for promising therapeutic and catalytic applications: Synthesis, characterization, density functional theory studies and molecular docking

Discovery of novel anticancer candidates based on a combination strategy of synthesis, characterization, biological activity evaluation, consensus docking and molecular modeling

New imidazole-2-ones and their 2-thione analogues as anticancer agents and CAIX inhibitors: Synthesis, in silico ADME and molecular modeling studies

Revealing the contributions of DFT to the spectral interpretation for an amino benzoyl thiourea derivative: Insights into experimental studies from theoretical perspectives, and biological evaluation

New Zn (II) and Cd (II) complexes of 2,4‐dihydroxy‐5‐[(5‐mercapto‐1H‐1,2,4‐triazole‐3‐yl)diazenyl]benzaldehyde: Synthesis, structural characterization, molecular modeling and docking studies, DNA binding and biological activity

Novel Nanoparticle‐Sized Cu(II), Ru(III), and Th(IV) Chelates Derived From Quinaldine Azo Dye Ligand: DFT Studies, Molecular Docking, and Applications in Drug Development and Catalysis

Molecular docking, molecular modeling, vibrational and biological studies of some new heterocyclic α-aminophosphonates

Novel metal complexes of 3‐acetylcoumarin‐2‐hydrazinobenzothiazole Schiff base: Design, structural characterizations, DNA binding, DFT calculations, molecular docking and biological studies

New Theoretical Insights about Anticorrosive Effects and Adsorption Mechanism of Some α-Amino Acids on Al Surface: DFT, MEP, FMO, NBO, QSAR, Fukui Functions and Monte Carlo Simulation

Metal complexes of chalcone analogue: Synthesis, characterization, DNA binding, molecular docking and antimicrobial evaluation

Diarylethylene guest anchored into a cyclodextrin molecular host: optical, quantum chemical studies and biological activity

Synthesis of New α-Amino Phosphonates Containing 3-Amino-4(3H) Quinazolinone Moiety as Anticancer and Antimicrobial Agents: DFT, NBO, and Vibrational Studies

Design, Synthesis and Docking study of Novel Imidazolyl Pyrazolopyridine Derivatives as Antitumor Agents Targeting MCF7 Cell Line

Experimental, theoretical explorations and MD simulation of the inhibition efficiency of tyrosine on carbon steel in hydrochloric acid

QSAR studies for the computational prediction of HMG-CoA reductase inhibitors by genetic function approximation technique

Pd (II) complexes of bidentate chalcone ligands: Synthesis, spectral, thermal, antitumor, antioxidant, antimicrobial, DFT and SAR studies

Design, synthesis, molecular modeling, and biological evaluation of novel α-aminophosphonates based quinazolinone moiety as potential anticancer agents: DFT, NBO and vibrational studies

Computational simulation of the effect of quantum chemical parameters on the molecular docking of HMG-CoA reductase drugs

Synthesis, Computational Studies, Molecular Docking, Anti‐inflammatory and Antioxidant Activities of α‐Aminophosphonates Incorporating an Azo Chromophore for Polyester Printing Application

Spectroscopic Characterization, Molecular Modeling and DFT/TD-DFT/PCM Calculations of Novel Hydrogen-Bonded Charge Transfer Complex between Chloranilic Acid and 2-Amino-4,6-Dimethylpyridine

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