In silico molecular docking analysis of quinaldic acid against cancer related targets
Paper Details
In silico molecular docking analysis of quinaldic acid against cancer related targets
Abstract
The present study investigated the pharmacokinetic properties of quinaldic acid (QA) and the molecular interactions between QA and the breast cancer related protein targets by computational techniques. ADME prediction performed using the SwissADME revealed drug like features, including good absorption in gastrointestinal tract, blood-brain barrier penetration, medium lipophilicity, high bioavailability and absence of P-glycoprotein prediction. Moreover, the BOILED-Egg approach suggested good oral absorption and brain penetration. Molecular docking studies done using AutoDock Vina showed that QA has strong affinity towards several proteins associated with carcinogenesis. QA exhibited the strongest binding affinity toward BRCA2 (-8.4 kcal/mol), followed by iNOS (-7.3 kcal/mol), p53 (-7.2 kcal/mol), TNF-α (-7.2 kcal/mol), COX-2 (-7.2 kcal/mol), caspase-9 (-6.6 kcal/mol), caspase-3 (-6.3 kcal/mol), Bax (-6.3 kcal/mol), Bcl-2 (-6.0 kcal/mol), Nfkb (-5.8 kcal/mol), IL-6 (-5.5 kcal/mol) and BRCA1 (-5.2 kcal/mol). Based on the observed binding effects, there is an indication that QA can have interactions with proteins related to pathways of apoptosis, inflammation and DNA repair. The strong binding interactions of QA suggest that it can be considered for further in vitro and in vivo experimental studies of cancer prevention.
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