Data on molecular docking of naturally occurring flavonoids with biologically important targets.

Flavonoids in nature are known to possess various activities such as anti-inflammatory, antimicrobial, anticancer, antioxidant, neuroprotective, anti-HIV activities etc., The molecular docking was performed by 26 naturally occurring flavonoids with selected targets COX-2, hydroxyacyl-ACP dehydratase, tyrosinase from , isomaltase from , Human IkB kinase beta, Human ABC transporter, topoisomerase II, topoisomerase IV, N-myristoyltransferase from , Peptide deformylase from , polypeptide deformylase from . The analysis was based on docking score, glide energy, interactions type (bond type and distance) and interaction with amino acids. The top 5 flavonoids with best docking score was reported. The results provided for 26 naturally occurring flavonoid shows that they reduce the risk of inflammation, cancer and infectious disease if people have taken in diet continuously. The provided docking data of flavonoids may be useful to synthesis novel drug candidate for the mentioned targets.