title: Antioxidant and anti-inflammatory related activities of selected synthetic chalcones: structure-activity relationship studies using computational tools.
abstract: Synthetic derivatives of 1-(2-hydroxy-3-(2-hydroxy-cyclohexyl)-4,6-dimethoxy-phenyl)-methanone were evaluated in-vitro for their activities related to antioxidant and anti-inflammatory. The antioxidant potential was determined by calculating reducing potential, OH and DPPH (2,2-diphenyl-1-picryl hydrazine) radical scavenging activities. The in-vitro anti-inflammatory related activities of synthetic chalcones (SCs) were demonstrated by performing inhibition assays of trypsin, beta-glucuronidase and diene conjugates. The results of the various parameters studied shows that the selected derivatives were found to be effective reducing agents and were reactive towards stabilizing the OH and DPPH radicals. The compounds have showed moderate to poor or no inhibition profile towards trypsin and beta-glucuronidase, but were found to be effective inhibitor of dien conjugates (hydroperoxides). An attempt has been made to define structure activity relationship using BioMed CAChe 6.1.10: a computer-aided molecular modeling tool which applies equations from classical and quantum mechanics. The experimental and in silico results of the present investigation shows that the basic nucleus 1-(2-hydroxy-3-(2-hydroxy-cyclohexyl)-4,6-dimethoxy-phenyl)-methanone can be considered as a potential candidate for the design and development of lead antioxidant and anti-inflammatory agents.
authors.affiliation: School of Life Sciences, Swami Ramanand Teerth Marathwada University, Nanded, India. rngacche@rediffmail.com
authors.forename: Rajesh
authors.initials: R
authors.lastname: Gacche
authors.forename: Mansi
authors.initials: M
authors.lastname: Khsirsagar
authors.forename: Srikant
authors.initials: S
authors.lastname: Kamble
authors.forename: Babasaheb
authors.initials: B
authors.lastname: Bandgar
authors.forename: Nagesh
authors.initials: N
authors.lastname: Dhole
authors.forename: Kavita
authors.initials: K
authors.lastname: Shisode
authors.forename: Ajay
authors.initials: A
authors.lastname: Chaudhari
mesh_terms: D000893:Anti-Inflammatory Agents / Q000494:pharmacology*; D000975:Antioxidants / Q000494:pharmacology*; D047188:Chalcones / Q000494:pharmacology*; D016166:Free Radical Scavengers / Q000494:pharmacology; D005966:Glucuronidase / Q000037:antagonists & inhibitors; D006861:Hydrogen Peroxide / Q000378:metabolism; D008970:Molecular Weight; D011480:Protease Inhibitors / Q000494:pharmacology; D013329:Structure-Activity Relationship
chemical_list: D000893:Anti-Inflammatory Agents; D000975:Antioxidants; D047188:Chalcones; D016166:Free Radical Scavengers; D011480:Protease Inhibitors; D006861:Hydrogen Peroxide; D005966:Glucuronidase