TY - JOUR ID - 36204 TI - Design of Novel Drugs (P3TZ, H2P3TZ, M2P3TZ, H4P3TZ and M4P3TZ) Based on Zonisamide for Autism Treatment by Binding to Potassium Voltage-gated Channel Subfamily D Member 2 (Kv4.2) JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Nabati, Mehdi AU - Bodaghi-Namileh, Vida AD - Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, Iran Y1 - 2019 PY - 2019 VL - 6 IS - 4 SP - 254 EP - 276 KW - Autism KW - Drug design KW - Molecular simulation KW - potassium channel KW - Zonisamide DO - 10.22034/ijnc.2019.112854.1055 N2 - The present research article relates to the discovery of the novel drugs based on Zonisamide to treatment of autism disease. In first step, the electronic properties, reactivity and stability of the said compound are discussed. To attain these properties, the said molecular structure is optimized using B3LYP/6-311++G(d,p) level of theory at room temperature. The frontier molecular orbitals (FMOs) energies are used to calculate the global reactivity indices. Based on these indices, Zonisamide is a high stable compound and has low reactivity. In the next step, the optimized molecular structure of Zonisamide is docked into the potassium voltage-gated channel subfamily D member 2 (Kv4.2) and ligand-receptor interactions are analyzed. After that, the novel molecular structures based on Zonisamide backbone are designed and optimized. Designing the novel drugs are done using changes the backbone of Zonisamide and various functional groups. The interactions of the optimized molecular structures with the said potassium channel are analyzed using docking study.Based on these studies, ten molecules showed better ligand-receptor binding than Zonisamide. Finally, the physicochemical properties of the title compounds are analyzed. The compounds P3TZ, H2P3TZ, M2P3TZ, H4P3TZ and M4P3TZ are our novel drugs to treatment of autism disease based on the molecular docking and physicochemical properties. UR - https://www.ijnc.ir/article_36204.html L1 - https://www.ijnc.ir/article_36204_3024794ef6facecbe748c2ec48472f22.pdf ER -