Turanecio hypochionaeus: Determination of Its Polyphenol Contents, and Bioactivities Potential Assisted with in Silico Studies

Abstract

The aim of this study was to identify and quantify the phenolic composition of Turanecio hypochionaeus Bosse and determine the anti-urease, anti-lipase, antidiabetic, anti-melanogenesis, antibacterial, and anti-Alzheimer properties. IC 50 results for all enzymes were obtained between 0.234 -116.50 μg/mL and this plant inhibited HMG_CoA R and glucosidase enzymes more with IC 50 values of 0.234 and 116.50 μg/mL, respectively. Among the 11 secondary metabolites identified in T. hypochionaeus extract, chlorogenic acid 255.459 � 1.17 μg g À 1 ), benzoic acid (56.251 � 1.98 μg g À 1 ), and catechin (29.029 � 0.27 μg g À 1 ) were determined as the most abundant phenolic compounds. According to the results of the tested microorganisms, the plant extracts showed antimicrobial and antifungal properties in a dose-dependent manner. In molecular docking study, the interactions of active compounds extracted from Turanecio hypochionaeus plant and showing activity against diverse metabolic enzymes were examined. The most active compound 1, (chlorogenic acid) has À 12.80, À 12.80, À 12.60 and À 12.00 kcal/mol binding energy value against HMG_CoA R, and α-amylase, α-glucosidase, and lipase, respectively.

Synthesis, Characterization, Bioactivity Impacts of New Anthranilic Acid Hydrazones Containing Aryl Sulfonate Moiety as Fenamate Isosteres

“…The current enzyme is not available in the databank. Because of this, the model was generated from homology modeling methods which is defined in our previous study [56–60] …”

“…Because of this, the model was generated from homology modeling methods which is defined in our previous study. [56][57][58][59][60] All defined compounds were prepared by Gaussian 09 [61] in their neutral form and optimizing their conformation in the DFT/B3LYP/ LANL2DZ level. The protein structure was prepared by using the Protein Preparation sub-protocol of Discovery Studio (DS) 3.5 [62] for inserting hydrogens and missing atoms and removing ion, ligand and water molecules from the current models and optimizing with CHARMm force field.…”

Design, Synthesis, Characterization and Biological Activities of Novel S‐(Acyloxy)butyl‐N,N‐Diethyldithiocarbamate Compounds

“…The crystal-structure of AChE, BChE and α-Glu, which were previously applied in our previous published workers [79][80][81][82] and their energy were minimized using Discovery Studio 3.5. [83] The same software was also used to determine the binding site and 3D protein structure.…”

Novel hydrazones derived from anthranilic acid as potent cholinesterases and α‐glycosidase inhibitors: Synthesis, characterization, and biological effects

“…The human acethylcholinesterase (AChE, PDB ID 7E3I) and human BChE (BChE, PDB ID 4BDS) were chosen according to compatibility with the kit used the in vitro assays in this research for molecular docking studies regarding cholinesterase enzymes, which were previously applied in our previous work. [27,[36][37][38] In the meantime, in vitro studies were conducted against α-glcosidase enzyme from Saccharomyces cerevisiae in our research. Due to the 3-dimensional structure of the glucosidase enzyme, it is not in the protein database within the scope of molecular placement study; Docking studies were carried out with the model structure we created in previous studies.…”