title: Molecular docking studies and in vitro cholinesterase enzyme inhibitory activities of chemical constituents of Garcinia hombroniana.
abstract: Garcinia species are reported to possess antimicrobial, anti-inflammatory, anticancer, anti-HIV and anti-Alzheimer's activities. This study aimed to investigate the in vitro cholinesterase enzyme inhibitory activities of garcihombronane C (1), garcihombronane F (2), garcihombronane I (3), garcihombronane N (4), friedelin (5), clerosterol (6), spinasterol glucoside (7) and 3β-hydroxy lup-12,20(29)-diene (8) isolated from Garcinia hombroniana, and to perform molecular docking simulation to get insight into the binding interactions of the ligands and enzymes. The cholinesterase inhibitory activities were evaluated using acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes. In this study, compound 4 displayed the highest concentration-dependent inhibition of both AChE and BChE. Docking studies exhibited that compound 4 binds through hydrogen bonds to amino acid residues of AChE and BChE. The calculated docking and binding energies also supported the in vitro inhibitory profiles of IC50. In conclusion, garcihombronanes C, F, I and N (1-4) exhibited dual and moderate inhibitory activities against AChE and BChE.
authors.affiliation: a School of Chemical Sciences, Universiti Sains Malaysia , 11800 Minden , Penang , Malaysia.
authors.forename: Nargis
authors.initials: N
authors.lastname: Jamila
authors.forename: Khaw Kooi
authors.initials: KK
authors.lastname: Yeong
authors.forename: Vikneswaran
authors.initials: V
authors.lastname: Murugaiyah
authors.forename: Amir
authors.initials: A
authors.lastname: Atlas
authors.forename: Imran
authors.initials: I
authors.lastname: Khan
authors.forename: Naeem
authors.initials: N
authors.lastname: Khan
authors.forename: Sadiq Noor
authors.initials: SN
authors.lastname: Khan
authors.forename: Melati
authors.initials: M
authors.lastname: Khairuddean
authors.forename: Hasnah
authors.initials: H
authors.lastname: Osman
mesh_terms: D000110:Acetylcholinesterase / Q000187:drug effects; D002091:Butyrylcholinesterase / Q000187:drug effects; D002800:Cholinesterase Inhibitors / Q000737:chemistry / Q000302:isolation & purification* / Q000494:pharmacology*; D029760:Garcinia / Q000737:chemistry*; D066298:In Vitro Techniques; D020128:Inhibitory Concentration 50; D007810:Lanosterol / Q000031:analogs & derivatives* / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology; D008968:Molecular Conformation; D015394:Molecular Structure; D019906:Nuclear Magnetic Resonance, Biomolecular; D010946:Plants, Medicinal / Q000737:chemistry*
chemical_list: D002800:Cholinesterase Inhibitors; C000596040:garcihombronane C; D007810:Lanosterol; D000110:Acetylcholinesterase; D002091:Butyrylcholinesterase
keywords: Garcinia hombroniana; acetylcholinesterase; butyrylcholinesterase; garcihombronanes