<i>In silico</i>
            drug screen reveals potential competitive MTHFR inhibitors for clinical repurposing

Keske, Nazlıgül; Özay, Başak; Tükel, Ezgi Yağmur; Menteş, Muratcan; Yandım, Cihangir

doi:10.1080/07391102.2022.2163697

Cited by 2 publications

(2 citation statements)

References 74 publications

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“…The structures of these derivatives as 3D conformers in SDF format were retrieved from the PubChem Database, also called the Library of Drug Molecules. 19 The PubChem IDs of these molecules are presented in Table 1.…”

Section: Derivativesmentioning

confidence: 99%

See 1 more Smart Citation

Exploring the Binding Affinity and Molecular Interactions: A Comprehensive Study on the Molecular Docking of Benzimidazole Derivatives

Koparde,

Patil,

Patil

et al. 2024

IJPQA

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The aim of this research work was to study the comparative binding affinities of benzimidazole derivatives (2-methyl-1H-benzo[d]imidazole and 2-phenyl benzimidazole) against COX, LOX, and estrogen receptor. Benzimidazole stands as a vital heterocyclic aromatic organic molecule, playing a pivotal role in medicinal chemistry due to its essential pharmacophore and structural significance. The three-dimensional structures of COX, LOX, and the estrogen receptor were sourced from the PDB database. Concurrently, the structures of the benzimidazole derivatives, namely 2-methyl-1H-benzo[d]imidazole and 2-phenyl benzimidazole, were obtained from the PubChem database. Docking studies were conducted using the PyRx software. A total of nine modes for each receptor were generated, and 2E77 was selected as the best dock. The docking result shows that the interaction of 2-methyl-1H-benzo[d]imidazole with E77 has the highest binding energy. A total of nine modes for each receptor were generated, and 1CX2 was selected as the best dock. The docking result shows that the interaction of 2-phenyl benzimidazole with 1CX2 has the highest binding energy. The in-silico studies show that 2-phenyl benzimidazole has more binding energy with receptors as compared to 2-methyl-1H-benzo[d]imidazole.

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Section: Derivativesmentioning

confidence: 99%

“…The structures of the chosen ligands were obtained from the PubChem Database (19) in.SDF format. Each ligand was then examined using Discovery Studio 2016 and subsequently saved in .pdb format for further processing.…”

Section: Ligand Preparationmentioning

confidence: 99%