Skip to content
Log in
Sponsored Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt

Computational identification of potential VEGFR2 inhibitors using integrated pharmacophore modeling, QSAR analysis, molecular docking, dynamics simulation, and virtual screening followed by in vitro bioassays

O. Meziani Samira Ait Kaki F. Ferkous Khairedine Kraim Faycal Layachi Y. Saihi T. Küçükkılınç Seyhan Türk
Aug 2026 · Journal of Computer-Aided Molecular Design · Vol 40 · 0 citations · 61 references
Medicine

TL;DR

Several structurally novel compounds are identified as promising potential VEGFR2 inhibitors and supports the effectiveness of integrating pharmacophore modeling, QSAR analysis, molecular docking, and experimental validation for anticancer drug discovery.

DOI PubMed Semantic Scholar
View source

Similar papers

Aug 2026

QSAR, molecular dynamics, and biological evaluation of novel myeloperoxidase inhibitors via ligand-based pharmacophore modeling as potential anticancer agents

The findings from molecular docking, 500-ns molecular dynamics simulations, MM-GBSA calculations, and alanine scanning analyses collectively corroborate a stable binding mode of BTB11556 within the MPO active site, support further investigation of BTB11556 as a candidate compound associated with MPO-targeted therapeuti...

Maysoon Raed Alnajdawi, H. Wahab, Belal Alnajjar et al. · 1 citation
Aug 2026

Structure-based elucidation of thiazine inhibitors targeting estrogen receptors alpha: pharmacophore modeling, virtual screening, molecular docking, MD, and DFT approach.

This research developed a promising lead molecule (HIT1) as a therapeutic approach for ER-positive breast cancer through pharmacophore model-based drug design of thiazine derivative targeting ERα via pharmacophore model-based drug design.

M. Sanjeev, Bhim Singh, Kailash Jangid et al. · 0 citations
Open access Aug 2026

A Comprehensive Study Utilizing QSAR, Virtual Screening, Molecular Docking, Molecular Dynamics, and MM/GBSA Analyses Reveals Natural Diterpenoids as Promising Caspase-1 Inhibitors

This study highlights natural diterpenoids and coumarin glycosides as promising scaffolds for caspase-1 inhibition and demonstrates that integrating QSAR modeling with structure-based approaches provides an efficient strategy for discovering potential anti-inflammatory drug candidates.

Yusuf Şeflekçi, Alper Yılmaz, Abdulilah Ece · 0 citations
Open access Aug 2026

Integrated Pharmacophore-Guided Atom-Based 3D-QSAR, Molecular Docking, Virtual Screening, and ADMET Analysis for the Identification of Novel 1,3,4-Thiadiazole-Based Aldose Reductase Inhibitors

The results suggest that the scaffold 1,3,4-thiadiazole is a promising structural template for designing new generation aldose reductase inhibitors for diabetic complications.

Priya Devi, Debarshi Mondal, Shalini Sharma et al. · 0 citations
Open access Sep 2026

Design of novel hydrazide–hydrazone derivatives targeting MGC803 gastric cancer cell line by integrating 3D-QSAR, ADMET, network pharmacology, docking, MD simulations and biological efficacy

A combined in silico approach including 3D-QSAR modeling, ADMET analysis, network pharmacology, docking, molecular dynamics and ligand transport evaluations, was applied to design new antiproliferative molecules, demonstrating a high predicted binding affinity and remarkable interaction profiles within the active site...

L. Naanaai, A. el Aissouq, Y. El Allouche et al. · 0 citations

We use cookies to run the site and, with your consent, for analytics and to show ads. See our Cookie Policy.