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Tribological properties of in situ oxide reinforced nickel matrix composites produced by pressure-assisted sintering

International journal of advanced manufacturing technology, 2022-05, Vol.120 (5-6), p.3731-3740

2022

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K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents

Structural chemistry, 2021-12, Vol.32 (6), p.2235-2249

2021

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Molecular docking/dynamic simulations, MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors

Structural chemistry, 2022-06, Vol.33 (3), p.833-858

2022

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An experimental and theoretical investigation of antimicrobial and anticancer properties of some new Schiff base complexes

Research on chemical intermediates, 2023-04, Vol.49 (4), p.1701-1730

2023

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Efficient Synthesis of 2-Aminopyridine Derivatives: Antibacterial Activity Assessment and Molecular Docking Studies

Molecules (Basel, Switzerland), 2022-05, Vol.27 (11), p.3439

2022

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Investigation of [3H]diazepam derivatives as allosteric modulators of GABAA receptor α1β2γ2 subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, and QSAR analysis

Structural chemistry, 2023-06, Vol.34 (3), p.791-823

2023

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Synthesis, Molecular Docking and ADME-TOX Studies of New Tacrine Analogs as Promising for Alzheimer's Disease Therapy

Current organic chemistry, 2022-06, Vol.26 (12), p.1218-1233

2022

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Investigation of spirooxindole-pyrrolidine derivatives as acetylcholinesterase inhibitors using molecular docking/dynamics simulations, bioisosteric replacement, MEP, and ADME/Tox properties

Biológia, 2023-12, Vol.78 (12), p.3691-3711

2023

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Synthesis of Tetracyclic Spirooxindolepyrrolidine-Engrafted Hydantoin Scaffolds: Crystallographic Analysis, Molecular Docking Studies and Evaluation of Their Antimicrobial, Anti-Inflammatory and Analgesic Activities

Molecules (Basel, Switzerland), 2023-11, Vol.28 (21), p.7443

2023

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Combined Conceptual-DFT, Quantitative MEP Analysis, and Molecular Docking Study of Benzodiazepine Analogs

Orbital : The Electronic Journal of Chemistry, 2021-07, Vol.13 (4)

2021

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A comparative study of the dry sliding wear of WC-10wt.%(Co+Fe+Ni) cemented carbides pressureless sintered with different Fe/Co ratios

Journal of Asian Ceramic Societies, 2020-10, Vol.8 (4), p.1043-1050

2020

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In Vitro and In Silico Studies of the Antimicrobial Activity of Prenylated Phenylpropanoids of Green Propolis and Their Derivatives against Oral Bacteria

Antibiotics (Basel), 2024-08, Vol.13 (8), p.787

2024

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Synthesis, characterization, anticancer activity, and molecular docking study of some metal complexes with a new Schiff base ligand

Journal of molecular structure, 2023-03, Vol.1276, p.134785, Article 134785

2023

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Potential inhibitors of angiotensin converting enzyme 2 receptor of COVID-19 by Corchorus olitorius Linn using docking, molecular dynamics, conceptual DFT investigation and pharmacophore mapping

Journal of biomolecular structure & dynamics, 2022-11, Vol.40 (16), p.7311-7323

2022

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In silico design of enzyme α-amylase and α-glucosidase inhibitors using molecular docking, molecular dynamic, conceptual DFT investigation and pharmacophore modelling

Journal of biomolecular structure & dynamics, 2022-09, Vol.40 (14), p.6308-6329

2022

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Discovery of potential SARS-CoV 3CL protease inhibitors from approved antiviral drugs using: virtual screening, molecular docking, pharmacophore mapping evaluation and dynamics simulation

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (23), p.12574-12591

2022

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Diversity-Oriented Synthesis of Spiropyrrolo[1,2‑a]isoquinoline Derivatives via Diastereoselective and Regiodivergent Three-Component 1,3-Dipolar Cycloaddition Reactions: In Vitro and in Vivo Evaluation of the Antidiabetic Activity of Rhodanine Analogues

Journal of organic chemistry, 2021-10, Vol.86 (19), p.13420-13445

2021

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In silico evaluation of phenolic compounds as inhibitors of Α-amylase and Α-glucosidase

Journal of biomolecular structure & dynamics, 2021-02, Vol.39 (3), p.816-822

2021

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Production and mechanical properties of Ti-5Al-2.5Fe-xCu alloys for biomedical applications

Biomedical materials (Bristol), 2018-01, Vol.13 (2), p.025013

2018

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Spark plasma sintering versus hot pressing – densification, bending strength, microstructure, and tribological properties of Ti5Al2.5Fe alloys

Powder metallurgy, 2018-03, Vol.61 (2), p.178-186

2018

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Molecular docking/dynamics simulations, MEP analysis, and pharmacokinetics prediction of some withangulatin A derivatives as allosteric glutaminase C inhibitors in breast cancer

Chemical Data Collections, 2023-08, Vol.46, p.101044, Article 101044

2023

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Fatty acid composition, acute toxicity and anti-inflammatory activity of the n-hexane extract from Ranunculus macrophyllus Desf. roots

South African journal of botany, 2022-08, Vol.148, p.315-325

2022

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QSAR Study, Molecular Docking/Dynamics Simulations and ADME Prediction of 2-Phenyl-1H-Indole Derivatives as Potential Breast Cancer Inhibitors

Biointerface Research in Applied Chemistry, 2023-04, Vol.13 (2), p.154

2023

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Activity of (η6-arene)dichloridoruthenium(II) complexes with antifungal imidazolyl-based ligands against Toxoplasma gondii and Leishmania major

Inorganica Chimica Acta, 2024-05, Vol.565, p.122005, Article 122005

2024

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A structural comparative study of charge transfer compounds: Synthesis, crystal structure, IR, Raman-spectroscopy, DFT computation and hirshfeld surface analysis

Journal of molecular structure, 2019-09, Vol.1192, p.132-144

2019

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Tribological properties of in situ oxide reinforced nickel matrix composites produced by pressure-assisted sintering

K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents

Molecular docking/dynamic simulations, MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors

An experimental and theoretical investigation of antimicrobial and anticancer properties of some new Schiff base complexes

Efficient Synthesis of 2-Aminopyridine Derivatives: Antibacterial Activity Assessment and Molecular Docking Studies

Investigation of [3H]diazepam derivatives as allosteric modulators of GABAA receptor α1β2γ2 subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, and QSAR analysis

Synthesis, Molecular Docking and ADME-TOX Studies of New Tacrine Analogs as Promising for Alzheimer's Disease Therapy

Investigation of spirooxindole-pyrrolidine derivatives as acetylcholinesterase inhibitors using molecular docking/dynamics simulations, bioisosteric replacement, MEP, and ADME/Tox properties

Synthesis of Tetracyclic Spirooxindolepyrrolidine-Engrafted Hydantoin Scaffolds: Crystallographic Analysis, Molecular Docking Studies and Evaluation of Their Antimicrobial, Anti-Inflammatory and Analgesic Activities

Combined Conceptual-DFT, Quantitative MEP Analysis, and Molecular Docking Study of Benzodiazepine Analogs

A comparative study of the dry sliding wear of WC-10wt.%(Co+Fe+Ni) cemented carbides pressureless sintered with different Fe/Co ratios

In Vitro and In Silico Studies of the Antimicrobial Activity of Prenylated Phenylpropanoids of Green Propolis and Their Derivatives against Oral Bacteria

Synthesis, characterization, anticancer activity, and molecular docking study of some metal complexes with a new Schiff base ligand

Potential inhibitors of angiotensin converting enzyme 2 receptor of COVID-19 by Corchorus olitorius Linn using docking, molecular dynamics, conceptual DFT investigation and pharmacophore mapping

In silico design of enzyme α-amylase and α-glucosidase inhibitors using molecular docking, molecular dynamic, conceptual DFT investigation and pharmacophore modelling

Discovery of potential SARS-CoV 3CL protease inhibitors from approved antiviral drugs using: virtual screening, molecular docking, pharmacophore mapping evaluation and dynamics simulation

Diversity-Oriented Synthesis of Spiropyrrolo[1,2‑a]isoquinoline Derivatives via Diastereoselective and Regiodivergent Three-Component 1,3-Dipolar Cycloaddition Reactions: In Vitro and in Vivo Evaluation of the Antidiabetic Activity of Rhodanine Analogues

In silico evaluation of phenolic compounds as inhibitors of Α-amylase and Α-glucosidase

Production and mechanical properties of Ti-5Al-2.5Fe-xCu alloys for biomedical applications

Spark plasma sintering versus hot pressing – densification, bending strength, microstructure, and tribological properties of Ti5Al2.5Fe alloys

Molecular docking/dynamics simulations, MEP analysis, and pharmacokinetics prediction of some withangulatin A derivatives as allosteric glutaminase C inhibitors in breast cancer

Fatty acid composition, acute toxicity and anti-inflammatory activity of the n-hexane extract from Ranunculus macrophyllus Desf. roots

QSAR Study, Molecular Docking/Dynamics Simulations and ADME Prediction of 2-Phenyl-1H-Indole Derivatives as Potential Breast Cancer Inhibitors

Activity of (η6-arene)dichloridoruthenium(II) complexes with antifungal imidazolyl-based ligands against Toxoplasma gondii and Leishmania major

A structural comparative study of charge transfer compounds: Synthesis, crystal structure, IR, Raman-spectroscopy, DFT computation and hirshfeld surface analysis

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