Aug 2026· Molecular diversity· 0 citations· 76 references
Medicine
TL;DR
Meta-iPPAR is developed, an integrative in silico framework combining stacked machine learning, molecular docking, and molecular dynamics simulations for the identification of PPAR-γ agonists that will be an effective computational tool for screening and prioritizing potential compounds targeting PPAR-γ in the early stage of drug development pipelines.
This work adopted a combined in silico and experimental approach to determine whether phillyrin could function as a ligand of PPAR-γ, and implemented a multi-scale strategy integrating network pharmacology, molecular modeling, with experimental verification.
Ling Huang, Zhizheng Fang, Rongchun Han et al.· npj Systems Biology and Appl...· 0 citations
The article emphasizes that docking scores are hypothesis-generating outputs and must be interpreted with binding-pose quality, residue relevance, pharmacokinetic feasibility and safety prediction.
Vikas M. Mohanale, Dr. Ravi U. Kurhade, Dr. Manoj H. Dev, Amol S. Dhakpade, Nishinandan M. Shinde· International Journal of Adv...· 0 citations
An integrated GNN-guided virtual screening and core-hopping workflow tailored specifically to PPAR-γ modulator design is proposed, built around the goal of identifying selective partial agonists and biased ligands that retain insulin-sensitizing efficacy while minimizing helix-12-driven adverse transcriptional programs...
Deepansha Gandhi, Megha Mishra, Kalyani Bokde et al.· Journal of Dynamics and Cont...· 0 citations
Findings identify CP20 as a promising lead scaffold for the development of novel DPP4 inhibitors and demonstrate the effectiveness of an ensemble machine learning-guided computational framework for accelerating antidiabetic drug discovery.
Iqra Anwar, T. Chohan, Drakhshaan et al.· Journal of Computational Bio...· 0 citations
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· Molecules· 0 citations
A comprehensive computational approach was used to identify novel ligands with potent inhibitory activity against various indenoquinoxaline-phenylacrylohydrazide hybrids, highlighting a promising lead compound for further in vitro and in vivo investigations targeting α-amylase inhibition.
L. Naanaai, M. Alaqarbeh, A. El Aissouq et al.· BioImpacts· 0 citations
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