Structure-based discovery of multitarget directed anti-inflammatory p-nitrophenyl hydrazones; molecular docking, drug-likeness, in-silico pharmacokinetics, and toxicity studies.

09 May 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We designed novel p-nitrophenyl hydrazones as multi-target inhibitors of COX-2, 5-LOX, and H+/K+ ATPase in a bid to overcome side effects associated to NSAIDs and coxibs. Specifically, compounds 3, 6, 8, 11, 13, 14, 16, and 17 indicated promise as potent multi-target inhibitors of COX-2, 5-LOX, and H+/K+ ATPase with potential anti-inflammatory activity devoid of adverse effects of NSAIDs. Interactions with important amino acid which are key for ant-inflammatory activity and proton pump inhibition were noticed. All the compounds are less COX-2 selective compared to celecoxib. These compounds in addition have shown druglike physicochemical properties, passed Lipinski’s, Egan’s, Veber’s, Muegge’s and Ghose’s rules for druglike small molecules and orally bioavailable drugs. The compounds also passed golden triangle’s rule for potent and metabolically stable drugs. Also, these compounds passed Pfizer and GSK rules. The compounds also indicated excellent pharmacokinetic profiles complementing their potential anti-inflammatory activity with apparent safety profiles.


p-nitrophenyl hydrazones
molecular docking simulation
NSAIDs gastrointestinal side effects
coxibs cardiovascular adverse effects


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