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Homology modeling in drug discovery: Overview, current applications, and future perspectives

Chemical biology & drug design, 2019-01, Vol.93 (1), p.12-20

2019

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Triiodothyronine positively regulates endoplasmic reticulum-associated degradation (ERAD) and promotes androgenic signaling in androgen-dependent prostate cancer cells

Cellular signalling, 2023-09, Vol.109, p.110745-110745, Article 110745

2023

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Evaluation of in vitro effect, molecular docking, and molecular dynamics simulations of some dihydropyridine-class calcium channel blockers on human serum paraoxonase 1 (hPON1) enzyme activity

Biotechnology and applied biochemistry, 2023-10, Vol.70 (5), p.1707-1719

2023

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Pharmacophore Modeling in Drug Discovery: Methodology and Current Status

Journal of the Turkish Chemical Society, Section A, Chemistry, 2021-08, Vol.8 (3), p.749-762

2021

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Synthesis, biological application, and computational study of a thymol-based molecule

Journal of biologically active products from nature, 2024-01, Vol.14 (1), p.35-50

2024

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BTEAC Catalyzed Ultrasonic-Assisted Synthesis of Bromobenzofuran-Oxadiazoles: Unravelling Anti-HepG-2 Cancer Therapeutic Potential through In Vitro and In Silico Studies

International journal of molecular sciences, 2023-02, Vol.24 (3), p.3008

2023

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In Vitro and in Silico Assessment of the Potential of Niaouli Essential Oil as a Quorum Sensing Inhibitor of Biofilm Formation and its Effects on Fibroblast Cell Viability

Brazilian Archives of Biology and Technology, 2021-01, Vol.64

2021

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1,25(OH)2 D3 induced vitamin D receptor signaling negatively regulates endoplasmic reticulum-associated degradation (ERAD) and androgen receptor signaling in human prostate cancer cells

Cellular signalling, 2023-03, Vol.103, p.110577, Article 110577

2023

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Molecular modeling and in vitro antiproliferative activity studies of some imidazole and isoxazole derivatives

Journal of molecular structure, 2023-06, Vol.1282, p.135066, Article 135066

2023

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Cytotoxic activities of the pyrimidine-based acetamide and isophthalimide derivatives: an in vitro and in silico studies

Molecular simulation, 2023-07, Vol.49 (10), p.982-992

2023

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Synthesis, Cytotoxic Activity, Docking and MD Simulation of N , N ‐Disubstituted New Benzimidazolium Salts

ChemistrySelect (Weinheim), 2023-11, Vol.8 (43)

2023

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Estrogens drive the endoplasmic reticulum-associated degradation and promote proto-oncogene c-Myc expression in prostate cancer cells by androgen receptor/estrogen receptor signaling

Journal of cell communication and signaling, 2023-09, Vol.17 (3), p.793-811

2023

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Density functional modeling, and molecular docking with SARS-CoV-2 spike protein (Wuhan) and omicron S protein (variant) studies of new heterocyclic compounds including a pyrazoline nucleus

Journal of biomolecular structure & dynamics, 2023-12, Vol.41 (22), p.12951-12965

2023

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Drug design of new therapeutic agents: molecular docking, molecular dynamics simulation, DFT and POM analyses of new Schiff base ligands and impact of substituents on bioactivity of their potential antifungal pharmacophore site

Journal of biomolecular structure & dynamics, 2023-09, Vol.41 (14), p.6695-6708

2023

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Synthesis, characterization, antiproliferative activity, docking, and molecular dynamics simulation of new 1,3-dihydro-2 H -benzimidazol-2-one derivatives

Journal of biomolecular structure & dynamics, 2023-10, p.1-13

2023

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Synthesis, characterization, antiproliferative activity, docking, and molecular dynamics simulation of new 1,3-dihydro-2H-benzimidazol-2-one derivatives

Journal of biomolecular structure & dynamics, 2023-10, p.1-13

2023

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Milk thistle extracts could enhance the UV-protection efficiency and stability of mineral filters in sunscreen formulations

Journal of photochemistry and photobiology. A, Chemistry., 2024-05, Vol.450, p.115460, Article 115460

2024

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Synthesis, structure characterization, DFT calculations, and computational anticancer activity investigations of 1-phenyl ethanol derivatives

Journal of molecular structure, 2023-12, Vol.1294, p.136323, Article 136323

2023

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Exploring theophylline-1,2,4-triazole tethered N -phenylacetamide derivatives as antimicrobial agents: unraveling mechanisms via structure-activity relationship, in vitro validation, and in silico insights

Frontiers in chemistry, 2024, Vol.12, p.1372378-1372378

2024

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Fluorescence labelled XT5 modified nano-capsules enable highly sensitive myeloma cells detection

Nanotechnology, 2022-06, Vol.33 (26), p.265101

2022

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The antibacterial effect mechanisms of Laurus nobilis extracts on carbapenem-resistant Acinetobacter baumanii isolates

Food bioscience, 2024-06, Vol.59, Article 104011

2024

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Synthesis, Cytotoxic, and Computational Screening of Some Novel Indole–1,2,4-Triazole-Based S-Alkylated N-Aryl Acetamides

Biomedicines, 2023-11, Vol.11 (11), p.3078

2023

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Synthesis of novel carboxamide- and carbohydrazide-benzimidazoles as selective butyrylcholinesterase inhibitors

Molecular diversity, 2022-10, Vol.26 (5), p.2863-2876

2022

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An Exploration of the Inhibitory Mechanism of Rationally Screened Benzofuran-1,3,4-Oxadiazoles and-1,2,4-Triazoles as Inhibitors of NS5B RdRp Hepatitis C Virus through Pharmacoinformatic Approaches

Biomedicines, 2023-11, Vol.11 (11), p.3085

2023

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Three dimensional structure prediction of panomycocin, a novel Exo-β-1,3-glucanase isolated from Wickerhamomyces anomalus NCYC 434 and the computational site-directed mutagenesis studies to enhance its thermal stability for therapeutic applications

Computational biology and chemistry, 2019-06, Vol.80, p.270-277

2019

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Homology modeling in drug discovery: Overview, current applications, and future perspectives

Triiodothyronine positively regulates endoplasmic reticulum-associated degradation (ERAD) and promotes androgenic signaling in androgen-dependent prostate cancer cells

Evaluation of in vitro effect, molecular docking, and molecular dynamics simulations of some dihydropyridine-class calcium channel blockers on human serum paraoxonase 1 (hPON1) enzyme activity

Pharmacophore Modeling in Drug Discovery: Methodology and Current Status

Synthesis, biological application, and computational study of a thymol-based molecule

BTEAC Catalyzed Ultrasonic-Assisted Synthesis of Bromobenzofuran-Oxadiazoles: Unravelling Anti-HepG-2 Cancer Therapeutic Potential through In Vitro and In Silico Studies

In Vitro and in Silico Assessment of the Potential of Niaouli Essential Oil as a Quorum Sensing Inhibitor of Biofilm Formation and its Effects on Fibroblast Cell Viability

1,25(OH)2 D3 induced vitamin D receptor signaling negatively regulates endoplasmic reticulum-associated degradation (ERAD) and androgen receptor signaling in human prostate cancer cells

Molecular modeling and in vitro antiproliferative activity studies of some imidazole and isoxazole derivatives

Cytotoxic activities of the pyrimidine-based acetamide and isophthalimide derivatives: an in vitro and in silico studies

Synthesis, Cytotoxic Activity, Docking and MD Simulation of N , N ‐Disubstituted New Benzimidazolium Salts

Estrogens drive the endoplasmic reticulum-associated degradation and promote proto-oncogene c-Myc expression in prostate cancer cells by androgen receptor/estrogen receptor signaling

Density functional modeling, and molecular docking with SARS-CoV-2 spike protein (Wuhan) and omicron S protein (variant) studies of new heterocyclic compounds including a pyrazoline nucleus

Drug design of new therapeutic agents: molecular docking, molecular dynamics simulation, DFT and POM analyses of new Schiff base ligands and impact of substituents on bioactivity of their potential antifungal pharmacophore site

Synthesis, characterization, antiproliferative activity, docking, and molecular dynamics simulation of new 1,3-dihydro-2 H -benzimidazol-2-one derivatives

Synthesis, characterization, antiproliferative activity, docking, and molecular dynamics simulation of new 1,3-dihydro-2H-benzimidazol-2-one derivatives

Milk thistle extracts could enhance the UV-protection efficiency and stability of mineral filters in sunscreen formulations

Synthesis, structure characterization, DFT calculations, and computational anticancer activity investigations of 1-phenyl ethanol derivatives

Exploring theophylline-1,2,4-triazole tethered N -phenylacetamide derivatives as antimicrobial agents: unraveling mechanisms via structure-activity relationship, in vitro validation, and in silico insights

Fluorescence labelled XT5 modified nano-capsules enable highly sensitive myeloma cells detection

The antibacterial effect mechanisms of Laurus nobilis extracts on carbapenem-resistant Acinetobacter baumanii isolates

Synthesis, Cytotoxic, and Computational Screening of Some Novel Indole–1,2,4-Triazole-Based S-Alkylated N-Aryl Acetamides

Synthesis of novel carboxamide- and carbohydrazide-benzimidazoles as selective butyrylcholinesterase inhibitors

An Exploration of the Inhibitory Mechanism of Rationally Screened Benzofuran-1,3,4-Oxadiazoles and-1,2,4-Triazoles as Inhibitors of NS5B RdRp Hepatitis C Virus through Pharmacoinformatic Approaches

Three dimensional structure prediction of panomycocin, a novel Exo-β-1,3-glucanase isolated from Wickerhamomyces anomalus NCYC 434 and the computational site-directed mutagenesis studies to enhance its thermal stability for therapeutic applications

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