virtual screening, identification and in vitro testing of novel inhibitors of o-acetyl-l-serine sulfhydrylase of entamoeba histolytica虚拟筛选、鉴定和体外测试新型抑制剂o-acetyl-l-serine sulfhydrylase痢疾阿米巴.pdfVIP

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virtual screening, identification and in vitro testing of novel inhibitors of o-acetyl-l-serine sulfhydrylase of entamoeba histolytica虚拟筛选、鉴定和体外测试新型抑制剂o-acetyl-l-serine sulfhydrylase痢疾阿米巴.pdf

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virtual screening, identification and in vitro testing of novel inhibitors of o-acetyl-l-serine sulfhydrylase of entamoeba histolytica虚拟筛选、鉴定和体外测试新型抑制剂o-acetyl-l-serine sulfhydrylase痢疾阿米巴

Virtual Screening, Identification and In Vitro Testing of Novel Inhibitors of O-Acetyl-L-Serine Sulfhydrylase of Entamoeba histolytica 1 1 2 1 Isha Nagpal , Isha Raj , Naidu Subbarao *, Samudrala Gourinath * 1 School of Life Sciences, Jawaharlal Nehru University, New Delhi, India, 2 School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India Abstract The explosive epidemicity of amoebiasis caused by the facultative gastrointestinal protozoan parasite Entamoeba histolytica is a major public health problem in developing countries. Multidrug resistance and side effects of various available antiamoebic drugs necessitate the design of novel antiamobeic agents. The cysteine biosynthetic pathway is the critical target for drug design due to its significance in the growth, survival and other cellular activities of E. histolytica. Here, we have screened 0.15 million natural compounds from the ZINC database against the active site of the EhOASS enzyme (PDB ˚ ˚ ID. 3BM5, 2PQM), whose structure we previously determined to 2.4 A and 1.86 A resolution. For this purpose, the incremental construction algorithm of GLIDE and the genetic algorithm of GOLD were used. We analyzed docking results for top ranking compounds using a consensus scoring function of X-Score to calculate the binding affinity and using ligplot to measure protein-ligand interactions. Fifteen compounds that possess good inhibitory activity against EhOASS active site were identified that may act as potential high affinity inhibitors. In vitro screening of a few commercially available compo