PMC:5056895 / 13021-14480 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/5056895","sourcedb":"PMC","sourceid":"5056895","source_url":"https://www.ncbi.nlm.nih.gov/pmc/5056895","text":"Protein-ligand docking\nDifferent studies have already reported that the nonstructural NS3 protein is very essential for the development of the viral polyprotein and is a suitable target for designing antiviral inhibitors [32]. Analysis of the amino acid sequence of the NS3 protein of hepatitis C virus suggested that this viral protein contains a trypsin-like serine protease domain that functions in the processing of the viral polyprotein [35]. NS3 protein of ZIKV contains catalytic triad of His51, Asp75, and Ser135 [9]. The active site of serine proteases in variably contains three residues, histidine, aspartate, and serine that maintain the same relative spatial position in all the known structures of these enzymes. Thus, we performed molecular docking of four FDA approved drugs using AutoDock Vina [26] around the active site residues of NS3 protein of both ZIKV and DENV. From the docking analysis, it was observed that among all the drugs berberine showed the lowest binding energy in both ZIKV and DENV of –5.8 kcal/mol and –6.6 kcal/mol respectively. In ZIKV, berberine has formed hydrogen bond with Ser135 (Fig. 2). Likewise other three drugs, i.e., amodiaquine, prochlorperazine, and Quinacrine also docked with NS3 protein of both ZIKV and DENV with considerable binding energy (Table 1). From ZIKV protein-ligand docking we select the ligand having lowest binding energy then proceed for screening to get more similar drug like compounds.","divisions":[{"label":"Title","span":{"begin":0,"end":22}}],"tracks":[{"project":"2_test","denotations":[{"id":"27729840-19933261-44841871","span":{"begin":222,"end":224},"obj":"19933261"},{"id":"27729840-2156259-44841872","span":{"begin":443,"end":445},"obj":"2156259"},{"id":"27729840-19945487-44841873","span":{"begin":522,"end":523},"obj":"19945487"},{"id":"27729840-19499576-44841874","span":{"begin":812,"end":814},"obj":"19499576"}],"attributes":[{"subj":"27729840-19933261-44841871","pred":"source","obj":"2_test"},{"subj":"27729840-2156259-44841872","pred":"source","obj":"2_test"},{"subj":"27729840-19945487-44841873","pred":"source","obj":"2_test"},{"subj":"27729840-19499576-44841874","pred":"source","obj":"2_test"}]}],"config":{"attribute types":[{"pred":"source","value type":"selection","values":[{"id":"2_test","color":"#93a1ec","default":true}]}]}}