TY - JOUR AU - Verma, Renukesh AU - Jatav, Vinod Kumar AU - Sharma, Sunita PY - 2015/01/01 Y2 - 2024/03/29 TI - IDENTIFICATION OF INHIBITORS OF DENGUE VIRUS (DENV1, DENV2 AND DENV3) NS2B/ NS3 SERINE PROTEASE: A MOLICULAR DOCKING AND SIMULATION APPROACH JF - Asian Journal of Pharmaceutical and Clinical Research JA - Asian J Pharm Clin Res VL - 8 IS - 1 SE - Original Article(s) DO - UR - https://journals.innovareacademics.in/index.php/ajpcr/article/view/3460 SP - 287-292 AB - <p> </p><p>Dengue is one of the fatal diseases, which are becoming a global health burden from few decades. Dengue fever, dengue hemorrhagic fever and<br />dengue shock syndrome, caused by dengue virus (DENV), which completes its life cycle in mosquito i.e. Aedes aegyti, and human (DENV), and infect<br />about various individuals every year. The objective of this study is to find a potent inhibitor of DENV (DENV1, DENV2 and DENV3). In the present<br />study, NS2b/NS3 serine protease complex in targeted for the screening of the suitable inhibitors for DENV (DENV1, DENV2 and DENV 3). Therefore,<br />the NS2b/NS3 serine protease complex structures were retrieved from the RCSB Protein Databank. The unliganded protein structures were docked,<br />and best three selected and analyzed. A molecular dynamic simulation is also performed to investigate the conformational and positional changes<br />of ligand that provide insights into the binding stability. It was observed that three of screened compounds have the maximum potential against the<br />protein. The analysis was performed on the basis of scoring and binding ability and one of them indicated minimum energy score with high number<br />of interactions with active site residues and the simulation study revealed that this selected ligand could efficiently bind to the NS2b/NS3 protease.<br />These findings conclude that this selected ligand could be a promising inhibitor of all three serotypes of DENV as drug targets.<br />Keywords: Dengue virus, Aedes aegyti, Flaviviridae, Serine protease, Docking.</p> ER -