3D QSAR study on substituted 1, 2, 4 triazole derivatives as anticancer agents by kNN MFA approach

Article Chemistry, Multidisciplinary

The combination of multi-approach studies to explore the potential therapeutic mechanisms of imidazole derivatives as an MCF-7 inhibitor in therapeutic strategies

Maryam Rashid et al.

Summary: This study focused on the drug discovery against breast cancer using a series of imidazole derivatives and developed a 3D-QSAR and activity atlas model. The dataset of compounds was divided into active and inactive compounds based on their similarity to a reference drug. The obtained PLS regression model showed acceptable results with r(2) = 0.81 and q(2) = 0.51. Protein-ligand interactions of active molecules with six potential targets were investigated through molecular docking. Compound C10 was recognized as the best-hit compound after screening processes, and it showed potential as a new inhibitor against cancer.

FRONTIERS IN CHEMISTRY (2023)

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Editorial Material Chemistry, Medicinal

The (Re)-Evolution of Quantitative Structure-Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods

Thereza A. Soares et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2022)

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Article Chemistry, Multidisciplinary

Synthesis and biological evaluation of heterocyclic 1,2,4-triazole scaffolds as promising pharmacological agents

Mukesh Kumari et al.

Summary: Triazole is an important heterocyclic moiety with diverse biological activities, and can be used as a core molecule for the design and synthesis of medicinal compounds. The synthesized compounds showed promising antimicrobial, antioxidant, anti-urease, and anticancer activities, with some even outperforming standard drugs.

BMC CHEMISTRY (2021)

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Article Chemistry, Medicinal

Modification and Validation of the DREIDING Force Field for Molecular Liquid Simulations (DREIDING-UT)

Kohei Sasaki et al.

Summary: In this study, the LJ parameters and point-charge parameters of the DREIDING force field were modified to create the DREIDING-UT model, which showed better agreement with experimental data in predicting the density and self-diffusion coefficients of typical liquids.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

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Review Chemistry, Medicinal