Over the past years natural products and/or their derivatives have continued\nto provide cancer chemotherapeutics. Glycosides derivatives of emodin are\nknown to possess anticancer activities. An in silico study was carried out to\nevaluate emodin derivatives as inhibitors of Arylamine N-Acetyltransferase 2,\nCyclooxygenase 2 and Topoisomerase 1 enzymes, predict their pharmacokinetics\nand explore their bonding modes. Molecular docking study suggested\nthat D2, D5, D6 and D9 to be potent inhibitors of NAT2, while D8 was suggested\nto be a potent inhibitor of TOP1. Derivatives D2, D5, D6 and D9 bind\nto the same pocket with different binding conformation. Pharmacokinetic\nstudy suggested that selected emodin derivatives can be potential cancer chemotherapeutic\nagent. Physicochemical parameters such density, balaban index,\nsurface tension, logP and molar reflectance correlated to compounds activity.\nThese finding provides a potential strategy towards developing NAT2\nand TOP1 inhibitors.
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