DOI: 10.55522/jmpas.V11I4.2907
VOLUME 11 – ISSUE 4 JULY - AUGUST 2022
Podila Naresh, Akey Krishna Swaroop, Esakki Muthu Kumar M, Shyam Sundar P, Amarnath GS, Thirumoorthy A, Dharmaraja S, Jubie S
Department of Pharmaceutical Chemistry, JSS College of Pharmacy, JSS Academy of Higher Education & Research, Ooty, Nilgiris, Tamilnadu, India
Refer this article
Podila Naresh, Akey Krishna Swaroop, Esakki Muthu Kumar M, Shyam Sundar P, Amarnath GS, Thirumoorthy A, Dharmaraja S, Jubie S, 2022. Identification of plant secondary metabolites as dengue envelope protein entry inhibitors through an in-silico approach. Journal of medical pharmaceutical and allied sciences. V 11 - I 4, Pages - 5085 - 5095 doi: 10.55522/jmpas.V11I4.2907.
ABSTRACT
The entrance of the dengue virus to the host cell is mediated by its main envelope (E) protein. The crystal structure of E protein shows a hydrophobic pocket occupied by the detergent n-octyl-β-D-glucoside (βOG) lying in the Hinge region among domains I&II, which recognizes the hydrophobic ligand, opens and closes via a transition state in the beta-hairpin at the interface between two domains at low pH triggered conformational rearrangement necessary for fusion. We have identified fourteen plants that have been reported for anti-dengue activity. Though these plants are noted for anti-dengue activity, their molecular mechanisms are not fully explored. To know their targets, molecular docking experiments using Command Line Calculator (CLC) Drug Discovery Workbench Software have been performed against dengue virus envelope protein (DENV E) (PDB ID: 1OKE). The Glabranin and Hyperoxide have been showing docking scores (-52.89 and -51.27), nearing the standard n-Octyl-beta-D-glucopyranoside (-53.58). Therefore, Glabranin and Hyperoxide have been identified as High throughput virtual screening (HTVS) for combating DENV E protein.
Keywords:
Dengue virus, Envelope protein, n-octyl-?-D-glucoside (?OG), Hinge region, Glabranin, Hyperoxide