title: Harmaline and hispidin from Peganum harmala and Inonotus hispidus with binding affinity to Candida rugosa lipase: In silico and in vitro studies.
abstract: The inhibitory effect of phenolic compounds and alkaloids of Inonotus hispidus and Peganum harmala on Candida rugosa lipase was investigated, also, their antioxidant activities using DPPH, ABTS and phosphomolybdenum were studied in this paper. The phenolic extracts have shown a stronger antiradical activity than the alkaloids extracts. The enzymatic inhibition produced by these extracts is described here for the first time. The results have shown that the phenolic and the alkaloid extracts are good inhibitors of C. rugosa lipase. Thus, the inhibitor molecules (harmaline and hispidin) have been isolated from P. harmala and I. hispidus. Their structures were elucidated by (1)H NMR analysis. Molecular docking has been achieved using AutoDock Vina program to discuss the nature of interactions and the mechanism of inhibition. Therefore, these isolated molecules could be used in the treatment of candidiasis.
authors.affiliation: laboratoire des sciences fondamentales, université Amar Telidji, Laghouat, Algeria. Electronic address: k.benarous@lagh-univ.dz.
authors.forename: Khedidja
authors.initials: K
authors.lastname: Benarous
authors.affiliation: laboratoire LISA, équipe METICA, EA 4672, Université d'Aix-Marseille, France.
authors.forename: Isabelle
authors.initials: I
authors.lastname: Bombarda
authors.affiliation: Departamento de Química Orgánica y Química Inorgánica, Universidad de Alcalá, Ctra. Barcelona, Km. 33.6, 28871 Alcalá de Henares, Spain.
authors.forename: Isabel
authors.initials: I
authors.lastname: Iriepa
authors.affiliation: Departamento de Química Orgánica y Química Inorgánica, Universidad de Alcalá, Ctra. Barcelona, Km. 33.6, 28871 Alcalá de Henares, Spain.
authors.forename: Ignacio
authors.initials: I
authors.lastname: Moraleda
authors.affiliation: Aix-Marseille Université, Spectropole, Service 511, F-13397 Marseille, France.
authors.forename: Herbette
authors.initials: H
authors.lastname: Gaetan
authors.affiliation: laboratoire des sciences fondamentales, université Amar Telidji, Laghouat, Algeria.
authors.forename: Abderrahmane
authors.initials: A
authors.lastname: Linani
authors.affiliation: laboratoire des sciences fondamentales, université Amar Telidji, Laghouat, Algeria.
authors.forename: Djillali
authors.initials: D
authors.lastname: Tahri
authors.affiliation: laboratoire des sciences fondamentales, université Amar Telidji, Laghouat, Algeria.
authors.forename: Mohamed
authors.initials: M
authors.lastname: Sebaa
authors.affiliation: laboratoire des sciences fondamentales, université Amar Telidji, Laghouat, Algeria.
authors.forename: Mohamed
authors.initials: M
authors.lastname: Yousfi
mesh_terms: D000975:Antioxidants / Q000494:pharmacology; D001487:Basidiomycota; D002175:Candida; D004791:Enzyme Inhibitors / Q000494:pharmacology*; D005656:Fungal Proteins / Q000037:antagonists & inhibitors*; D006246:Harmaline / Q000302:isolation & purification / Q000494:pharmacology*; D006247:Harmine / Q000302:isolation & purification; D007783:Lactones / Q000494:pharmacology; D008049:Lipase / Q000037:antagonists & inhibitors*; D062105:Molecular Docking Simulation; D000077403:Orlistat; D032443:Peganum; D011753:Pyrones / Q000302:isolation & purification / Q000494:pharmacology*
chemical_list: D000975:Antioxidants; D004791:Enzyme Inhibitors; D005656:Fungal Proteins; D007783:Lactones; D011753:Pyrones; D006247:Harmine; D000077403:Orlistat; D006246:Harmaline; D008049:Lipase; C007946:hispidin
keywords: Candida rugosa lipase; Harmaline and hispidin; Inonotus hispidus; Molecular docking; Peganum harmala