title: Molecular Docking Studies of Some Novel Antidepressant 5-Substituted Phenyl-3-(Thiophen-2-yl)-4, 5-Dihydro-1h-Pyrazole-1-Carboxamides Against Monoamine Oxidase Isoforms.
abstract: Previously we have reported 5-substituted phenyl-3-(thiophen-2-yl)-4, 5-dihydro-1hpyrazole- 1-carboxamides as a novel class of antidepressants. The aim of the current study is to proposing the reason for such biological activities of the molecules by using molecular docking studies using AutoDock4.2. Using molecular docking studies, we propose that most of the antidepressant molecules showed good binding affinity towards MAO-A than MAO-B which is an effective target for the treatment of depression. The R and S form of thiophene based pyrazolines-carboxamides showed a binding energy and inhibition constant between 7.93 to -8.76 and 1.54 to 0.38 μM toward MAO-A and -6.39 to -8.51 and 20.84 to 0.57 μM toward MAO-B respectively.
authors: Division of Drug Design and Medicinal Chemistry Research Lab., Department of Pharmaceutical Chemistry, Grace College of Pharmacy, Palakkad, Kerala, India. bijovilaventgu@gmail.com.
authors: Bijo
authors: B
authors: Mathew
authors: Jerad
authors: J
authors: Suresh
authors: Sockalingam
authors: S
authors: Anbazhagan
authors: Sanal
authors: S
authors: Dev
mesh_terms: D000928:Antidepressive Agents / Q000737:chemistry* / Q000378:metabolism; D006801:Humans; D007527:Isoenzymes / Q000737:chemistry / Q000378:metabolism; D062105:Molecular Docking Simulation / Q000379:methods*; D008995:Monoamine Oxidase / Q000737:chemistry* / Q000378:metabolism; D008996:Monoamine Oxidase Inhibitors / Q000737:chemistry* / Q000378:metabolism; D011720:Pyrazoles / Q000737:chemistry* / Q000378:metabolism
chemical_list: D000928:Antidepressive Agents; D007527:Isoenzymes; D008996:Monoamine Oxidase Inhibitors; D011720:Pyrazoles; C107726:pyrazole-1-carboxamidine; D008995:Monoamine Oxidase