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Online Journal of BioinformaticsTM
Volume 19 (2):175-180, 2018.
In silico docking of quercetin-3-O-β-D-glucoside from Azadirachta indica with NS2B-NS3 protease in Dengue virus.
Vivek Dhar Dwivedi1, Indra Prasad Tripathi1*, Ramesh Chandra Tripathi1, Ravindra Singh1, Umesh Yadava2 and Sarad Kumar Mishra3*
1Faculty of Science and Environment, Mahatma Gandhi Chitrakoot Gramodaya Vishwavidyalaya, Chitrakoot, Satna, 2Department(s) of Physics, 3Biotechnology, Deen Dayal Upadhyay Gorakhpur University, Gorakhpur, India
Dwivedi VD, Tripathi IP, Tripathi RC, Singh R, Yadava U, Mishra SK., In silico docking of quercetin-3-O-β-D-glucoside from Azadirachta indica with NS2B-NS3 protease in Dengue virus, Onl J Bioinform., 19 (2):175-180, 2018. Dengue fever is worldwide health problem because there is no drug to treat the vector-borne disease. Dengue virus (DENV) NS2B-NS3 protease enzyme is touted to be therapeutic target due to its role in virus replication. We report In silico inhibitory potential of quercetin 3-β-D-glucoside from Azadirachta indica on DENV NS2B-NS3. We found that quercetin-3-O-β-D-glucoside binding energy for protein-ligand was -7.537 kcal/mol, which suggests strong inhibitory potential against DENV NS2B-NS3. This finding needs to be validated in vitro and in vivo.
Key-words: In Silico, Quercetin, Azadirachtin, Binding, Proteases, Dengue.