Pharmacophore screening, molecular docking, and MD simulations for identification of VEGFR-2 and c-Met potential dual inhibitors

The analysis of the MD simulation results indicated that compound17924 and compound4312 showed superior binding free energies to both VEGFR-2 and c-Met when compared to the positive ligands. These findings suggested that both compounds were promising candidates for further drug development and could potentially serve as improved alternatives of cancer therapeutics.

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Publication Details

Journal
Frontiers in Pharmacology
Published
2025-03-07
DOI
https://doi.org/10.3389/fphar.2025.1534707
Citations
10
Primary Topic
Computational Drug Discovery Methods
Type
article
Field-Weighted Citation Impact
15.04
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article

Pharmacophore screening, molecular docking, and MD simulations for identification of VEGFR-2 and c-Met potential dual inhibitors

Junmin Dong, Xiaohua Hao
10 citations
Frontiers in Pharmacology
Computational Drug Discovery Methods
15.04
article

Pharmacophore screening, molecular docking, and MD simulations for identification of VEGFR-2 and c-Met potential dual inhibitors

Junmin Dong, Xiaohua Hao
article en
10 citations

Abstract

The analysis of the MD simulation results indicated that compound17924 and compound4312 showed superior binding free energies to both VEGFR-2 and c-Met when compared to the positive ligands. These findings suggested that both compounds were promising candidates for further drug development and could potentially serve as improved alternatives of cancer therapeutics.

Frontiers in PharmacologyVol. 16
Capital Medical University (CN), Beijing Shijitan Hospital (CN)
Good health and well-being
Openalex Percentile: Top 1%
Computational Drug Discovery Methods
15.04
DOIOpen Access PDFOpenAlex
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Pharmacophore screening, molecular docking, and MD simulations for identification of VEGFR-2 and c-Met potential dual inhibitors — Junmin Dong, Xiaohua Hao · Frontiers in Pharmacology (2025) | TGRS Research Map | TGRS