Chemical Data Collections Pub Date : 2021-01-22 , DOI: 10.1016/j.cdc.2021.100647 Richa Mardianingrum , Sri Rezeki Nur Endah , Eddy Suhardiana , Ruswanto Ruswanto , Siswandono Siswandono
In this research, we have designed four isoniazid derivatives, i.e., isonicotinohydrazide (1-isonicotinoyl semicarbazide, 1-thiosemi isonicotinoyl carbazide, N '-(1, 3-dimethyl-1 h-pyrazole-5-carbonyl) isonicotino hydrazide, and N '-(1,2,3- 4-thiadiazole-carbonyl) isonicotinohydrazide. The docking and molecular dynamic have performed to them to study its interaction with Mycobacterium tuberculosis Enoyl-Acyl Carrier Protein Reductase (InhA). Based on this research, all of the compounds were predicted to have a stable interaction with Mycobacterium tuberculosis Enoyl-Acyl Carrier Protein Reductase (InhA) receptor so that they could be used as an anti-tuberculosis drug candidate
中文翻译:
异烟肼衍生物作为抗结核药物候选者的对接和分子动力学研究
在这项研究中,我们设计了四种异烟肼衍生物,即异烟酰肼(1-异烟酰氨基脲,1-硫代异烟酰脲,N'-(1,3-二甲基-1 h-吡唑-5-羰基)异烟肼和N '-(1,2,3- 4-thiadiazole-羰基)异烟酰肼。对接和分子动力学已对其进行了研究,以研究其与结核分枝杆菌Enoyl-酰基载体蛋白还原酶(InhA)的相互作用。预计这些化合物与结核分枝杆菌烯酰基-酰基载体蛋白还原酶(InhA)受体具有稳定的相互作用,因此可以用作抗结核药物