Bhimaneni, SaiPriyanka published the artcileAbscisic acid and aloe-emodin against NS2B-NS3A protease of Japanese encephalitis virus, Recommanded Product: n-Octanol, the main research area is Japanese encephalitis virus protease abscisic acid aloe emodin; Molecular docking studies; Molecular dynamics simulations; NS2B-NS3A protease; Pharmacokinetics prediction; Target specific assay.
There are no specific drugs for the treatment of Japanese Encephalitis. Thus, new chem. entities or exploration of existing mols. is required. We have tested the antiviral potential of abscisic acid and aloe-emodin against protease of the Japanese encephalitis virus (JEV) using the computational and target-based assay. Maestro Schrodinger glide suite 2019 was used for mol. docking and dynamic studies, and NS2B-NS3A JEV protease kit was used to confirm protease inhibitory activity of abscisic acid and aloe-emodin. The abscisic acid and aloe-emodin have shown optimum binding affinity towards NS2B-NS3A protease of JEV. Furthermore, mol. dynamic simulation results have also shown the stability of abscisic acid and aloe-emodin within the binding pocket of NS2B-NS3A protease. The ADME parameters of both compounds were also found in an acceptable range. The IC50 values were found to be 100μg/mL and 7.3μg/mL for abscisic acid and aloe-emodin resp. which indicate more potency of aloe-emodin over the abscisic acid. However, the toxicity prediction results have shown a good safety profile of abscisic acid as compared to aloe-emodin. Thus, further, more detailed exptl. studies are required to develop abscisic acid and aloe-emodin as a specific protease inhibitor of JEV.
Environmental Science and Pollution Research published new progress about Antiviral agents. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Recommanded Product: n-Octanol.
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