Integrated structure-based and fragment-guided design of isonicotinic acid derivatives as potential KDM4A inhibitors: an insilico study

Kourosh Eslami Hajar Sirous Ilaria Cursaro Leonardo Milioni Fatemeh Shafiee G. Carullo S. Gemma S. Rajabi Giuseppe Campiani Vincenzo Calderone S. Brogi

Jun 2026 · Journal of Computer-Aided Molecular Design · Vol 40 · 1 citation · 68 references

Medicine

TL;DR

A structure-based virtual screening workflow was implemented to optimize the known KDM4A inhibitor QC6352 and design novel isonicotinic acid derivatives with improved predicted binding affinity and dynamic stability and introduces promising scaffolds for KDM4A-targeted drug design.

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