Identification of bioflavonoid as fusion inhibitor of dengue virus using molecular docking approach. (2016)

• Record Type: Journal Article
• Authors: Mir, Asif; Ismatullah, Humaira; Rauf, Sobiah; Niazi, Umar H.K.
• Is Part Of: Informatics in medicine unlocked. Volume 3(2017)
• Page Start: 1
• Page End: 6
• Publication Date: 2016
• Subjects: Dengue virus -- Inhibitor identification -- Molecular docking -- Interaction analysis; Medical informatics -- Periodicals; 610.285
• DOI: 10.1016/j.imu.2016.06.001
• Languages: English
• ISSNs: 2352-9148

Abstract

Abstract: Dengue virus with four distinct serotypes belongs to Flavivirus, poses a significant threat to human health and becomes an emerging global problem. Membrane fusion is a central molecular event during viral entry into host cell. To prevent viral infection it is necessary to interrupt the virus replication at an early stage of attachment. Dengue Virus (DENV) envelope protein experiences conformational changes and it causes the virus to fuse with host cell. Hinge region movement of domain I and II in envelope protein facilitates the fusion process. Small molecules that bind in this pocket may have the ability to interrupt the conformational changes that trigger fusion process. We chose different flavonoids (baicalein, fisetin, hesperetin, naringenin/ naringin, quercetin and rutin) that possess anti dengue activity. Molecular docking analysis was done to examine the inhibitory effect of flavonoids against envelope protein of DENV-2. Results manifest quercetin (flavonoid found in Carica papaya, apple and even in lemon) as the only flavone that can interrupt the fusion process of virus by inhibiting the hinge region movement and by blocking the conformational rearrangement in envelope protein. These novel findings using computational approach are worthwhile and will be a bridge to check the efficacy of compounds using appropriate animal model under In vivo studies. This information can be used by new techniques and provides a way to control dengue virus infection.